material

Mg

ID:

mp-110

DOI:

10.17188/1187510

Warnings: [?]
  1. Volume change > 20.0%

Tags: Magnesium - HP, bcc Magnesium

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
Unknown
Formation Energy / Atom
0.029 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.029 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
1.76 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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

  • 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%)

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]
SiO2 (mp-6930) <1 1 0> <1 0 0> -0.092 192.2
Mg (mp-153) <1 1 0> <1 0 0> -0.070 115.3
InP (mp-20351) <1 1 1> <1 0 0> -0.046 307.5
CdS (mp-672) <0 0 1> <1 0 0> -0.045 76.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> -0.023 76.9
YVO4 (mp-19133) <1 0 0> <1 0 0> -0.014 230.6
Te2W (mp-22693) <0 0 1> <1 0 0> -0.010 89.7
ZrO2 (mp-2858) <1 0 0> <1 0 0> -0.003 115.3
LaF3 (mp-905) <0 0 1> <1 0 0> -0.002 230.6
DyScO3 (mp-31120) <0 0 1> <1 0 0> -0.001 281.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.000 155.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 64.1
Si (mp-149) <1 1 1> <1 1 1> 0.000 155.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.001 54.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.001 163.1
C (mp-66) <1 0 0> <1 0 0> 0.002 12.8
InP (mp-20351) <1 0 0> <1 0 0> 0.002 320.3
C (mp-66) <1 1 0> <1 1 0> 0.002 18.1
C (mp-66) <1 1 1> <1 1 1> 0.002 22.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.003 64.1
AlN (mp-661) <1 1 1> <1 0 0> 0.004 115.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.005 22.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.006 54.4
CdSe (mp-2691) <1 1 1> <1 1 1> 0.006 66.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.006 115.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.007 54.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.007 88.8
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.007 217.8
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.007 66.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.008 76.9
WS2 (mp-224) <1 0 1> <1 0 0> 0.008 230.6
AlN (mp-661) <1 1 0> <1 1 0> 0.010 54.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.010 54.4
InAs (mp-20305) <1 1 1> <1 1 1> 0.011 66.6
Ge (mp-32) <1 1 1> <1 1 0> 0.012 289.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.012 115.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.012 54.4
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.013 89.7
GaSb (mp-1156) <1 1 1> <1 1 1> 0.013 66.6
PbS (mp-21276) <1 1 1> <1 0 0> 0.013 307.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.014 192.2
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.014 144.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.014 192.2
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.016 192.2
GaSe (mp-1943) <1 0 0> <1 0 0> 0.017 269.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.019 64.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.021 66.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.021 66.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.024 54.4
AlN (mp-661) <1 0 0> <1 1 0> 0.025 108.7
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(211) 0.49, 0.03 1.00
(321) 0.56, 0.03 0.00
(110) 0.57, 0.04 0.00
(320) 0.61, 0.04 0.00
(210) 0.63, 0.04 0.00
(310) 0.63, 0.04 0.00
(331) 0.65, 0.04 0.00
(322) 0.69, 0.04 0.00
(100) 0.70, 0.04 0.00
(311) 0.70, 0.04 0.00
(221) 0.75, 0.05 0.00
(111) 0.76, 0.05 0.00
(332) 0.77, 0.05 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.49, 0.03

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 39 39 0 0 0
39 30 39 0 0 0
39 39 30 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
-72.9 41.1 41.1 0 0 0
41.1 -72.9 41.1 0 0 0
41.1 41.1 -72.9 0 0 0
0 0 0 31.2 0 0
0 0 0 0 31.2 0
0 0 0 0 0 31.2
Shear Modulus GV
17 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
-14 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
-11.33
Poisson's Ratio
0.47

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: Mg_pv
Final Energy/Atom
-1.5643 eV
Corrected Energy
-1.5643 eV
-1.5643 eV = -1.5643 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 642652
  • 44924
  • 180455

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)