material

Mg3Au

ID:

mp-17783

DOI:

10.17188/1192688


Tags: Gold magnesium (1/3)

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
-0.414 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
5.48 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
P63cm [185]
Hall
P 6c 2
Point Group
6mm
Crystal System
hexagonal

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]
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 57.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 228.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 228.5
AlN (mp-661) <0 0 1> <0 0 1> 0.001 228.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.003 57.1
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.008 139.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.018 228.5
GaAs (mp-2534) <1 1 0> <1 0 0> 0.020 139.4
GaN (mp-804) <0 0 1> <0 0 1> 0.021 171.4
Ge (mp-32) <1 1 1> <0 0 1> 0.022 57.1
C (mp-48) <1 0 1> <1 0 0> 0.028 139.4
C (mp-48) <0 0 1> <0 0 1> 0.029 228.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.029 228.5
Ge (mp-32) <1 1 0> <1 0 0> 0.052 139.4
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.058 278.9
C (mp-48) <1 0 0> <1 0 0> 0.067 209.2
CdS (mp-672) <1 0 1> <0 0 1> 0.089 228.5
NaCl (mp-22862) <1 1 0> <1 0 0> 0.089 139.4
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.097 209.2
AlN (mp-661) <1 0 0> <1 0 1> 0.101 270.4
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.101 209.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.107 285.6
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.110 278.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.120 209.2
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.130 270.4
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.132 139.4
C (mp-66) <1 1 0> <0 0 1> 0.134 285.6
WS2 (mp-224) <1 0 0> <0 0 1> 0.138 228.5
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.138 278.9
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.141 120.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.141 171.4
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.142 139.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.145 228.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.146 57.1
Mg (mp-153) <1 0 1> <1 0 0> 0.152 278.9
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.158 139.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.170 228.5
MgO (mp-1265) <1 1 0> <1 0 0> 0.172 209.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.177 228.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.178 342.8
LiF (mp-1138) <1 0 0> <1 0 1> 0.193 270.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.197 342.8
Ni (mp-23) <1 1 1> <1 0 0> 0.217 209.2
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.221 241.5
Mg (mp-153) <1 0 0> <1 0 0> 0.228 278.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.244 285.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.259 278.9
Cu (mp-30) <1 1 0> <1 0 0> 0.261 278.9
PbS (mp-21276) <1 1 0> <1 0 0> 0.275 209.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.279 228.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
98 47 27 0 0 0
47 98 27 0 0 0
27 27 116 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
13.7 -6.1 -1.7 0 0 0
-6.1 13.7 -1.7 0 0 0
-1.7 -1.7 9.4 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 39.5
Shear Modulus GV
31 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Au
Final Energy/Atom
-2.4274 eV
Corrected Energy
-58.2572 eV
-58.2572 eV = -58.2572 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106287

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)