material

Mg3Au

ID:

mp-1557

DOI:

10.17188/1191242


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
-0.413 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
Mg3Au
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
P3c1 [165]
Hall
-P 3 2"c
Point Group
3m
Crystal System
trigonal

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]
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 228.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 57.2
AlN (mp-661) <0 0 1> <0 0 1> 0.001 228.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 228.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.002 57.2
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.005 139.6
GaAs (mp-2534) <1 1 0> <1 0 0> 0.015 139.6
Ge (mp-32) <1 1 1> <0 0 1> 0.019 57.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.020 228.6
C (mp-48) <1 0 1> <1 0 0> 0.024 139.6
GaN (mp-804) <0 0 1> <0 0 1> 0.025 171.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.026 228.6
Ge (mp-32) <1 1 0> <1 0 0> 0.044 139.6
C (mp-48) <0 0 1> <1 0 0> 0.047 279.1
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.050 279.1
C (mp-48) <1 0 0> <1 0 0> 0.059 209.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.099 279.1
NaCl (mp-22862) <1 1 0> <1 0 0> 0.100 139.6
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.101 209.3
CdS (mp-672) <1 0 1> <0 0 1> 0.102 228.6
AlN (mp-661) <1 0 0> <1 0 1> 0.109 270.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.111 209.3
LiF (mp-1138) <1 1 0> <0 0 1> 0.112 285.8
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.113 209.3
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.120 270.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.127 279.1
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.128 139.6
C (mp-66) <1 1 0> <0 0 1> 0.130 285.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.138 228.6
Mg (mp-153) <1 0 1> <1 0 0> 0.138 279.1
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.142 120.9
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.144 139.6
WS2 (mp-224) <1 0 0> <0 0 1> 0.144 228.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.149 171.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.155 57.2
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.163 139.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.167 228.6
MgO (mp-1265) <1 1 0> <1 0 0> 0.187 209.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.187 228.6
LiF (mp-1138) <1 0 0> <1 0 1> 0.200 270.6
Ni (mp-23) <1 1 1> <1 0 0> 0.207 209.3
Mg (mp-153) <1 0 0> <1 0 0> 0.217 279.1
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.237 241.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.256 285.8
Cu (mp-30) <1 1 0> <1 0 0> 0.263 279.1
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.271 279.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.289 209.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.292 228.6
PbS (mp-21276) <1 1 0> <1 0 0> 0.294 209.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.298 285.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
98 47 27 1 0 0
47 98 27 -1 -0 0
27 27 116 0 0 0
1 -1 0 29 0 -0
0 -0 0 0 29 1
0 0 0 -0 1 25
Compliance Tensor Sij (10-12Pa-1)
13.6 -6.1 -1.7 -0.4 0 0
-6.1 13.6 -1.7 0.4 0 0
-1.7 -1.7 9.4 0 0 0
-0.4 0.4 0 34.7 0 0
0 0 0 0 34.7 -0.7
0 0 0 0 -0.7 39.3
Shear Modulus GV
31 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
29 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
13
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Au
Final Energy/Atom
-2.4272 eV
Corrected Energy
-58.2517 eV
-58.2517 eV = -58.2517 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 58542
  • 58543

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)