material

PbBr2
ID:

mp-862868
DOI:

10.17188/1309683

Material Details

Final Magnetic Moment
0.000 μB

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
-0.927 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
5.14 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
2.734 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Band Structure and Density of States

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

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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]
PbS (mp-21276) <1 1 0> <1 0 1> 0.003 305.7
Al (mp-134) <1 0 0> <1 0 1> 0.003 244.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.004 257.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.004 364.0
Mg (mp-153) <1 1 1> <1 0 0> 0.006 364.0
SiC (mp-11714) <1 0 0> <1 1 0> 0.008 93.6
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.010 183.4
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.011 231.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.011 205.7
C (mp-66) <1 0 0> <0 0 1> 0.012 51.4
SiC (mp-11714) <0 0 1> <1 0 1> 0.013 305.7
SiC (mp-7631) <0 0 1> <1 0 1> 0.015 305.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.015 257.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.020 231.6
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.020 198.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.021 257.1
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.023 305.7
Ag (mp-124) <1 1 0> <1 0 0> 0.023 364.0
Cu (mp-30) <1 1 0> <1 0 1> 0.025 183.4
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.032 154.3
AlN (mp-661) <1 0 1> <1 0 0> 0.037 264.7
CdS (mp-672) <0 0 1> <1 0 1> 0.037 61.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.038 280.8
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.039 187.2
CdS (mp-672) <1 1 0> <1 0 0> 0.041 99.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.042 61.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.042 330.9
C (mp-48) <0 0 1> <1 0 0> 0.042 330.9
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.044 327.6
Mg (mp-153) <1 0 0> <1 1 0> 0.044 280.8
Mg (mp-153) <0 0 1> <1 1 0> 0.046 140.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.046 257.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.047 264.7
InP (mp-20351) <1 1 1> <0 0 1> 0.048 308.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.050 205.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.050 364.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.050 66.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.051 140.4
MgO (mp-1265) <1 0 0> <1 0 1> 0.052 183.4
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.053 140.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.053 140.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.053 132.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.056 132.4
LaF3 (mp-905) <0 0 1> <1 0 1> 0.057 183.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.059 132.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.062 264.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.062 198.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.063 297.8
CdS (mp-672) <1 1 1> <1 0 0> 0.064 264.7
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.064 231.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
25 21 21 0 0 0
21 29 24 0 0 0
21 24 29 0 0 0
0 0 0 24 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
110.9 -42.5 -42.5 0 0 0
-42.5 128.4 -77.1 0 0 0
-42.5 -77.1 128.4 0 0 0
0 0 0 42.3 0 0
0 0 0 0 161.7 0
0 0 0 0 0 161.7
Shear Modulus GV
8 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
23 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
4.02
Poisson's Ratio
0.37

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.96 0.00 0.00
0.00 4.84 0.00
0.00 0.00 4.84
Dielectric Tensor εij (total)
20.25 0.00 0.00
0.00 22.83 0.00
0.00 0.00 22.83
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.88
Polycrystalline dielectric constant εpoly
(total)
21.97
Refractive Index n
2.21
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ti5NbO12 (mp-758848) 0.1280 0.033 3
TiVO4 (mp-690490) 0.1115 0.033 3
CaPbI4 (mp-755056) 0.1182 0.050 3
TaTiO4 (mp-760439) 0.1331 0.008 3
SrCa2I6 (mp-755684) 0.1297 0.039 3
Ta2CrNO5 (mp-782717) 0.2320 0.068 4
LiFe3(OF3)2 (mp-779990) 0.2287 0.005 4
LiV3(OF3)2 (mp-868491) 0.2670 0.000 4
Ta2CrNO5 (mp-849666) 0.2419 0.077 4
Ta2CrNO5 (mp-849504) 0.2206 0.065 4
YbCl2 (mp-865716) 0.0910 0.000 2
TiO2 (mp-2657) 0.0597 0.037 2
TiO2 (mvc-6590) 0.0799 0.037 2
YbBr2 (mp-1071541) 0.0366 0.000 2
CaBr2 (mp-571166) 0.0896 0.001 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Pb_d Br
Final Energy/Atom
-3.2553 eV
Corrected Energy
-21.6680 eV
Uncorrected energy = -19.5320 eV Composition-based energy adjustment (-0.534 eV/atom x 4.0 atoms) = -2.1360 eV Corrected energy = -21.6680 eV

Detailed input parameters and outputs for all calculations

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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)