mp-541837: Bi2Se3 (trigonal, R-3m, 166)

material

Bi₂Se₃

ID:

mp-541837

DOI:

10.17188/1266263

Electronic Structure
X-Ray Diffraction
Substrates
Elasticity
Dielectric Properties
Equations of State
Similar Structures
Synthesis Descriptions
Calculation Summary
Provenance/Citation

Tags: Bismuth selenide (2/3) Paraguanajuatite Bismuth selenide

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering NM
Formation Energy / Atom -0.388 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.000 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 7.06 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 0.543 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin R3m [166]
Hall -R 3 2"
Point Group 3m
Crystal System trigonal

Electronic Structure

Topological data for ICSD ID 617072 from Topological Materials Database

Topological Classification

TI*

Subclassification

SEBR^†

* Topological insulator

^† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

Select radiation source:

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
Al (mp-134)	<1 1 1>	<0 0 1>	0.000	197.8
WSe₂ (mp-1821)	<0 0 1>	<0 0 1>	0.002	182.6
MoSe₂ (mp-1634)	<0 0 1>	<0 0 1>	0.002	182.6
LaF₃ (mp-905)	<0 0 1>	<0 0 1>	0.005	45.6
InAs (mp-20305)	<1 1 1>	<0 0 1>	0.006	197.8
Ge₃(BiO₃)₄ (mp-23560)	<1 1 1>	<0 0 1>	0.007	197.8
CsI (mp-614603)	<1 1 1>	<0 0 1>	0.008	106.5
ZnTe (mp-2176)	<1 1 1>	<0 0 1>	0.009	197.8
CaCO₃ (mp-3953)	<0 0 1>	<0 0 1>	0.014	197.8
Ge(Bi₃O₅)₄ (mp-23352)	<1 1 1>	<0 0 1>	0.014	182.6
AlN (mp-661)	<1 1 1>	<0 0 1>	0.015	228.2
GdScO₃ (mp-5690)	<0 0 1>	<0 0 1>	0.017	319.5
Te₂W (mp-22693)	<1 1 1>	<0 0 1>	0.017	228.2
SiO₂ (mp-6930)	<0 0 1>	<0 0 1>	0.019	197.8
SiC (mp-11714)	<1 0 1>	<0 0 1>	0.019	228.2
C (mp-66)	<1 1 1>	<0 0 1>	0.019	197.8
CdS (mp-672)	<0 0 1>	<0 0 1>	0.020	15.2
Au (mp-81)	<1 0 0>	<0 0 1>	0.024	121.7
ZrO₂ (mp-2858)	<1 0 0>	<0 0 1>	0.024	228.2
CdS (mp-672)	<1 1 1>	<0 0 1>	0.027	258.6
Ag (mp-124)	<1 0 0>	<0 0 1>	0.031	121.7
Mg (mp-153)	<0 0 1>	<0 0 1>	0.036	60.9
InP (mp-20351)	<1 1 1>	<0 0 1>	0.037	60.9
BaTiO₃ (mp-5986)	<1 0 0>	<0 0 1>	0.042	152.1
SrTiO₃ (mp-4651)	<1 0 1>	<0 0 1>	0.050	106.5
DyScO₃ (mp-31120)	<0 1 0>	<0 0 1>	0.050	304.3
TbScO₃ (mp-31119)	<0 1 0>	<0 0 1>	0.056	304.3
GaN (mp-804)	<1 0 0>	<1 0 0>	0.068	250.9
C (mp-48)	<0 0 1>	<0 0 1>	0.072	197.8
BaF₂ (mp-1029)	<1 0 0>	<0 0 1>	0.073	319.5
CdSe (mp-2691)	<1 1 1>	<0 0 1>	0.076	197.8
MoS₂ (mp-1434)	<0 0 1>	<0 0 1>	0.076	60.9
WS₂ (mp-224)	<0 0 1>	<0 0 1>	0.077	60.9
YAlO₃ (mp-3792)	<0 0 1>	<0 0 1>	0.078	228.2
Al₂O₃ (mp-1143)	<0 0 1>	<0 0 1>	0.078	60.9
TbScO₃ (mp-31119)	<0 0 1>	<0 0 1>	0.098	319.5
GaSb (mp-1156)	<1 1 1>	<0 0 1>	0.099	197.8
Ga₂O₃ (mp-886)	<1 1 0>	<0 0 1>	0.101	289.1
NdGaO₃ (mp-3196)	<0 1 1>	<0 0 1>	0.101	106.5
PbS (mp-21276)	<1 1 0>	<1 0 0>	0.103	250.9
TiO₂ (mp-2657)	<1 1 1>	<0 0 1>	0.104	289.1
Ag (mp-124)	<1 1 0>	<0 0 1>	0.106	121.7
Mg (mp-153)	<1 1 0>	<0 0 1>	0.110	228.2
MgF₂ (mp-1249)	<1 1 0>	<0 0 1>	0.121	289.1
TiO₂ (mp-2657)	<1 0 0>	<0 0 1>	0.122	136.9
SrTiO₃ (mp-4651)	<1 0 0>	<0 0 1>	0.124	304.3
CaF₂ (mp-2741)	<1 1 0>	<0 0 1>	0.128	304.3
AlN (mp-661)	<1 0 0>	<0 0 1>	0.130	319.5
PbSe (mp-2201)	<1 1 1>	<0 0 1>	0.133	197.8
Ga₂O₃ (mp-886)	<1 0 -1>	<0 0 1>	0.138	273.9

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
64	17	3	-1	0	0
17	64	3	1	0	0
3	3	5	0	0	0
-1	1	0	2	0	0
0	0	0	0	2	-1
0	0	0	0	-1	23

Compliance Tensor Sij (10^-12Pa^-1)
17.4	-4.5	-7.7	10.3	0	0
-4.5	17.4	-7.7	-10.3	0	0
-7.7	-7.7	200.9	0	0	0
10.3	-10.3	0	439.1	0	0
0	0	0	0	439.1	20.6
0	0	0	0	20.6	43.8

Shear Modulus G_V 13 GPa	Bulk Modulus K_V 20 GPa
Shear Modulus G_R 4 GPa	Bulk Modulus K_R 5 GPa
Shear Modulus G_VRH 8 GPa	Bulk Modulus K_VRH 12 GPa
Elastic Anisotropy 14.18	Poisson's Ratio 0.22

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
19.91	-0.00	-0.00
-0.00	19.91	0.00
-0.00	0.00	12.18

Dielectric Tensor ε_ij (total)
80.09	-0.00	-0.00
-0.00	80.09	0.00
-0.00	0.00	14.58

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

17.34

Polycrystalline dielectric constant ε_poly
(total)

58.25

Refractive Index n

4.16

Potentially ferroelectric?

Unknown

Equations of State

Reference:

Equation	E₀ (eV)	V₀ (Å³)	B	C
mie_gruneisen	-4.039	31.693	2.937	6.498
pack_evans_james	-4.039	31.694	0.325	3.502
vinet	-4.040	31.673	2.992	5.360
tait	-4.040	31.671	0.329	5.646
birch_euler	-4.039	31.689	0.368	0.513
pourier_tarantola	-4.041	31.665	0.057	2.555
birch_lagrange	-4.047	31.684	0.211	6.174
murnaghan	-4.038	31.727	0.317	3.366

Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Sb₂TeSe₂ (mp-8612)	0.2006	0.000	3
GeTe₇As₄ (mp-8645)	0.1722	0.011	3
Sb₂TeSe₂ (mp-571550)	0.1916	0.037	3
Bi₂TeSe₂ (mp-31406)	0.2261	0.038	3
Ge₂Sb₂Te₅ (mp-3534)	0.1983	0.023	3
Na₃Ni₂SbO₆ (mp-971678)	0.7007	0.000	4
Li₂VO₂F (mp-763844)	0.6977	0.131	4
Li₂VO₂F (mp-763174)	0.6741	0.150	4
Li₂VO₂F (mp-763175)	0.6652	0.174	4
Na₃Co₂SbO₆ (mp-19087)	0.7239	0.000	4
SbTe (mp-7716)	0.2265	0.009	2
BiSe (mp-27902)	0.1163	0.006	2
In₃Te₄ (mp-541885)	0.2763	0.068	2
Te₃As₂ (mp-9897)	0.1524	0.009	2
Sb₂Te₃ (mp-1201)	0.1617	0.000	2
Na₆MnNi₃(SbO₆)₂ (mp-1094109)	0.7001	0.139	5

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s10854-015-2915-5

Bi2Se3 powder (99.999%) mixed with a few Se powder (99.999%) was placed into the center region of a quartz tube (2.5inch in diameter) as the precursors for evaporation. The Si (111) substrates deco [...]

10.1016/j.cplett.2015.08.029

Bismuth selenide (Bi2Se3) samples were synthesized by polyol method as reported by Zhang et al. [14]. All the reagents used in the synthesis were purchased from SigmaAldrich and used without any furt [...]

Explore more synthesis descriptions for materials of composition Bi2Se3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: Bi Se	Final Energy/Atom -4.0398 eV
Corrected Energy -21.6149 eV How do we arrive at this value? Uncorrected energy = -20.1989 eV Composition-based energy adjustment (-0.472 eV/atom x 3.0 atoms) = -1.4160 eV Corrected energy = -21.6149 eV Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

617101
20385
617083
42545
617072
165226
617079

Submitted by

Materials Project

User remarks:

Bismuth selenide (2/3)
Paraguanajuatite

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

material

Bi2Se3

ID:

mp-541837

DOI:

10.17188/1266263

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Band Structure and Density of States

X-Ray Diffraction

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Equations of State

Similar Structures

Synthesis Descriptions

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MP2020 anion correction (Se)

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Bi₂Se₃

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)