mp-153: Mg (hexagonal, P6

material

Mg

ID:

mp-153

DOI:

10.17188/1191094

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Surfaces
Grain Boundaries
Elasticity
Equations of State
Similar Structures
Calculation Summary
Provenance/Citation

Tags: Magnesium Magnesium - hexagonal Magnesium - hcp

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 0.006 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.006 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 1.77 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Mg
Band Gap 0.000 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 P6₃/mmc [194]
Hall -P 6c 2c
Point Group 6/mmm
Crystal System hexagonal

Electronic Structure

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV

3 eV

FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

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

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
InP (mp-20351)	<1 1 1>	<0 0 1>	0.000	61.4
MgO (mp-1265)	<1 1 1>	<0 0 1>	0.000	219.5
WS₂ (mp-224)	<1 1 1>	<0 0 1>	0.002	79.0
CdS (mp-672)	<0 0 1>	<0 0 1>	0.002	61.4
Ge(Bi₃O₅)₄ (mp-23352)	<1 1 1>	<0 0 1>	0.004	184.3
MoS₂ (mp-1434)	<0 0 1>	<0 0 1>	0.006	8.8
WS₂ (mp-224)	<0 0 1>	<0 0 1>	0.006	8.8
WS₂ (mp-224)	<1 0 1>	<1 0 0>	0.006	183.8
GaSe (mp-1943)	<0 0 1>	<0 0 1>	0.007	114.1
BaF₂ (mp-1029)	<1 1 1>	<0 0 1>	0.008	272.1
YAlO₃ (mp-3792)	<0 1 1>	<1 1 0>	0.008	144.7
Te₂W (mp-22693)	<0 0 1>	<1 0 0>	0.010	66.9
Te₂W (mp-22693)	<1 0 1>	<1 0 0>	0.013	100.3
NdGaO₃ (mp-3196)	<0 1 1>	<0 0 1>	0.015	52.7
ZrO₂ (mp-2858)	<1 0 -1>	<1 1 0>	0.017	144.7
LiAlO₂ (mp-3427)	<1 1 0>	<0 0 1>	0.018	140.5
SrTiO₃ (mp-4651)	<1 1 0>	<1 0 0>	0.019	250.7
Ga₂O₃ (mp-886)	<1 0 1>	<1 0 0>	0.019	183.8
Si (mp-149)	<1 0 0>	<0 0 1>	0.020	210.7
MoSe₂ (mp-1634)	<0 0 1>	<0 0 1>	0.020	114.1
WSe₂ (mp-1821)	<0 0 1>	<0 0 1>	0.020	114.1
CeO₂ (mp-20194)	<1 0 0>	<0 0 1>	0.022	210.7
LiGaO₂ (mp-5854)	<1 0 1>	<1 1 1>	0.025	90.7
Te₂Mo (mp-602)	<1 1 1>	<1 0 0>	0.025	284.1
GaP (mp-2490)	<1 0 0>	<0 0 1>	0.025	210.7
TiO₂ (mp-390)	<1 0 1>	<1 0 0>	0.026	200.6
NaCl (mp-22862)	<1 1 1>	<0 0 1>	0.027	166.8
Al (mp-134)	<1 1 1>	<0 0 1>	0.029	114.1
Bi₂Se₃ (mp-541837)	<0 0 1>	<0 0 1>	0.030	61.4
YAlO₃ (mp-3792)	<1 1 0>	<1 0 0>	0.031	167.1
Ni (mp-23)	<1 0 0>	<1 0 1>	0.031	207.7
LiAlO₂ (mp-3427)	<1 0 0>	<1 0 0>	0.032	33.4
DyScO₃ (mp-31120)	<1 1 0>	<1 0 0>	0.032	250.7
ZrO₂ (mp-2858)	<0 0 1>	<1 0 0>	0.033	83.6
DyScO₃ (mp-31120)	<0 0 1>	<0 0 1>	0.034	158.0
Ag (mp-124)	<1 0 0>	<1 0 1>	0.035	207.7
GaN (mp-804)	<1 1 0>	<1 1 0>	0.037	28.9
TeO₂ (mp-2125)	<1 0 0>	<1 0 0>	0.037	284.1
LiAlO₂ (mp-3427)	<1 0 1>	<1 1 0>	0.038	86.8
C (mp-48)	<1 0 1>	<1 0 0>	0.038	100.3
GaN (mp-804)	<1 1 1>	<1 1 1>	0.039	30.2
InAs (mp-20305)	<1 0 0>	<1 1 1>	0.039	151.2
CaF₂ (mp-2741)	<1 1 0>	<1 1 0>	0.040	86.8
TiO₂ (mp-2657)	<1 1 1>	<1 0 0>	0.041	117.0
GaN (mp-804)	<1 0 0>	<1 0 0>	0.041	16.7
Au (mp-81)	<1 0 0>	<1 0 1>	0.044	207.7
CaF₂ (mp-2741)	<1 0 0>	<0 0 1>	0.046	210.7
ZnTe (mp-2176)	<1 0 0>	<1 1 1>	0.047	151.2
LiGaO₂ (mp-5854)	<1 0 0>	<0 0 1>	0.047	35.1
LiF (mp-1138)	<1 1 1>	<0 0 1>	0.048	114.1

Up to 50 entries displayed.

^†minimal coincident interface area.

Surfaces

Reference for surface energies and properties:

Periodic Table of Wulff Shapes

Weighted surface energy γ

0.59 J/m² (0.04 eV/Å²)

Weighted work function Φ

3.55 eV

Shape factor η

5.24

Surface energy anisotropy α_γ

0.082

Miller Indices (hklm)	Surface Energy (J/m², eV/Å²)	Work Function (eV)	Area Fraction
(0001)	0.51, 0.03	3.61	0.25
(1010)	0.60, 0.04	3.39	0.33
(1011)	0.63, 0.04	3.64	0.42
(2130)	0.70, 0.04	3.35	0.00
(1012)	0.70, 0.04	3.58	0.00
(1120)	0.72, 0.04	3.36	0.00
(2131)	0.73, 0.05	3.43	0.00
(2132)	0.74, 0.05	3.56	0.00
(2112)	0.74, 0.05	3.62	0.00
(2241)	0.75, 0.05	3.36	0.00
(1121)	0.76, 0.05	3.40	0.00
(2021)	0.77, 0.05	3.35	0.00

Grain Boundaries

Reference for grain boundary energies and properties:

Sigma, Σ	type	rotation axis	rotation angle	GB plane	Energy, 𝛾_GB (J/m²)	Work of Separation, W_sep (J/m²)	Structure (CIF)
7	twist	[0001]	21.79	(0001)	0.20	0.89

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
58	30	22	0	0	0
30	58	22	0	0	0
22	22	66	0	0	0
0	0	0	20	0	0
0	0	0	0	20	0
0	0	0	0	0	14

Compliance Tensor Sij (10^-12Pa^-1)
24.3	-10.8	-4.5	0	0	0
-10.8	24.3	-4.5	0	0	0
-4.5	-4.5	18.2	0	0	0
0	0	0	50.6	0	0
0	0	0	0	50.6	0
0	0	0	0	0	70.2

Shear Modulus G_V 18 GPa	Bulk Modulus K_V 37 GPa
Shear Modulus G_R 17 GPa	Bulk Modulus K_R 37 GPa
Shear Modulus G_VRH 18 GPa	Bulk Modulus K_VRH 37 GPa
Elastic Anisotropy 0.17	Poisson's Ratio 0.29

Equations of State

Reference:

Equation	E₀ (eV)	V₀ (Å³)	B	C
mie_gruneisen	-1.594	22.968	2.004	5.018
pack_evans_james	-1.594	22.969	0.222	3.009
vinet	-1.594	22.958	2.031	4.591
tait	-1.594	22.953	0.225	5.133
birch_euler	-1.594	22.966	0.251	0.015
pourier_tarantola	-1.595	22.954	0.038	2.056
birch_lagrange	-1.597	22.959	0.140	5.796
murnaghan	-1.594	22.988	0.217	2.895

Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Cr₈Ni₅₀Mo₁₅W₂ (mp-767372)	0.2578	0.028	4
CrFeCoNi (mp-1012640)	0.2098	0.118	4
CrFeCoNi (mp-1096923)	0.4039	0.193	4
HgOs (mp-978009)	0.0081	0.991	2
MgAg₃ (mp-864934)	0.0089	0.000	2
LiIr (mp-279)	0.0011	0.000	2
LiMg (mp-1094982)	0.0046	0.029	2
Cu (mp-989782)	0.0112	0.008	1
Pb (mp-20745)	0.0044	0.014	1
Ar (mp-568145)	0.0154	0.000	1
Yb (mp-141)	0.0146	0.014	1
Ba (mp-56)	0.0129	0.016	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: 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: Mg_pv	Final Energy/Atom -1.5908 eV
Corrected Energy -3.1817 eV How do we arrive at this value? Uncorrected energy = -3.1817 eV Corrected energy = -3.1817 eV Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

77908
53767
642651
76259
76145
168829
642655
642653
162414
52260
181254
76748
181728
426953
170902
642654
166868
654648
236394

Submitted by

Materials Project

User remarks:

Magnesium

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

Mg

ID:

mp-153

DOI:

10.17188/1191094

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

Band Structure and Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Surfaces

Weighted surface energy γ

Weighted work function Φ

Shape factor η

Surface energy anisotropy αγ

Grain Boundaries

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

Equations of State

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Surface energy anisotropy α_γ

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