material

MgAu

ID:

mp-437

DOI:

10.17188/1208105


Tags: Gold magnesium (1/1)

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
-0.610 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
10.18 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Pm3m [221]
Hall
-P 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]
InP (mp-20351) <1 0 0> <1 0 0> 0.000 142.0
InP (mp-20351) <1 1 1> <1 1 1> 0.000 246.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.000 273.1
Ni (mp-23) <1 0 0> <1 0 0> 0.001 98.3
Ni (mp-23) <1 1 0> <1 1 0> 0.001 139.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 54.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.003 273.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.003 123.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.006 132.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.007 87.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.007 196.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.009 87.4
Au (mp-81) <1 0 0> <1 0 0> 0.010 87.4
Al (mp-134) <1 1 0> <1 1 0> 0.011 46.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.012 76.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.013 76.5
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.014 75.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.015 43.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.017 61.8
CdTe (mp-406) <1 1 1> <1 1 1> 0.017 75.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.020 46.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.020 56.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.023 43.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.023 61.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.025 61.8
InSb (mp-20012) <1 1 1> <1 1 1> 0.026 75.7
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.031 207.6
LiF (mp-1138) <1 1 1> <1 0 0> 0.033 229.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.034 21.8
AlN (mp-661) <0 0 1> <1 1 1> 0.034 75.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.035 152.9
SiC (mp-7631) <1 1 1> <1 1 0> 0.036 247.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.037 43.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.038 46.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.041 46.3
GaAs (mp-2534) <1 1 1> <1 1 1> 0.042 56.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.043 262.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.044 21.8
Ag (mp-124) <1 0 0> <1 0 0> 0.044 87.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.051 54.6
AlN (mp-661) <1 0 0> <1 0 0> 0.056 142.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.057 120.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.070 46.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.072 56.8
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.083 262.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.084 43.7
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.085 240.3
Ge (mp-32) <1 1 0> <1 1 0> 0.093 46.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.093 61.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.095 278.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 70 70 0 0 0
70 99 70 0 0 0
70 70 99 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
24.6 -10.2 -10.2 0 0 0
-10.2 24.6 -10.2 0 0 0
-10.2 -10.2 24.6 0 0 0
0 0 0 20.6 0 0
0 0 0 0 20.6 0
0 0 0 0 0 20.6
Shear Modulus GV
35 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
2.02
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Au
Final Energy/Atom
-3.0442 eV
Corrected Energy
-6.0884 eV
-6.0884 eV = -6.0884 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58538
  • 612146
  • 612143

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)