material

Mg2Au

ID:

mp-11250

DOI:

10.17188/1187673


Tags: Gold magnesium (1/2) - substructure

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
-0.510 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
7.01 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
PbS (mp-21276) <1 1 0> <1 0 0> 0.001 50.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.002 152.7
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.006 329.5
TiO2 (mp-390) <1 0 1> <0 1 1> 0.011 237.6
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.014 305.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.019 50.9
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.020 192.0
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.022 232.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.027 357.0
Si (mp-149) <1 0 0> <0 0 1> 0.028 357.0
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.041 247.1
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.042 231.3
Fe2O3 (mp-24972) <1 0 0> <0 1 1> 0.047 142.5
Ni (mp-23) <1 1 1> <1 0 0> 0.047 254.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.050 219.7
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.052 289.2
Mg (mp-153) <1 1 1> <0 0 1> 0.053 274.6
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.053 101.8
CdS (mp-672) <1 0 0> <0 1 0> 0.056 116.3
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.067 139.3
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.068 332.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.068 164.7
InP (mp-20351) <1 1 0> <1 0 0> 0.072 50.9
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.074 128.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.074 319.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.077 302.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.081 164.7
GaN (mp-804) <1 0 1> <1 1 1> 0.084 208.9
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.089 142.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.089 329.5
CdS (mp-672) <1 0 1> <0 1 0> 0.089 193.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.093 219.7
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.093 193.9
KCl (mp-23193) <1 0 0> <0 1 1> 0.094 285.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.096 203.6
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.097 349.0
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.098 302.0
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.099 254.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.102 302.0
GaN (mp-804) <1 0 0> <0 1 1> 0.102 237.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.110 54.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.112 319.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.114 152.7
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.117 332.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.123 192.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.127 27.5
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.127 289.2
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.128 332.6
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.130 271.4
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.130 349.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
61 39 46 0 0 0
39 106 58 0 0 0
46 58 104 0 0 0
0 0 0 27 0 0
0 0 0 0 32 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
26.3 -5 -8.8 0 0 0
-5 14.4 -5.7 0 0 0
-8.8 -5.7 16.6 0 0 0
0 0 0 37.7 0 0
0 0 0 0 30.8 0
0 0 0 0 0 61.8
Shear Modulus GV
24 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Au
Final Energy/Atom
-2.6641 eV
Corrected Energy
-31.9691 eV
-31.9691 eV = -31.9691 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58540

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)