material

MgAu3

ID:

mp-30408

DOI:

10.17188/1204816


Tags: Gold magnesium (3/1)

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
-0.410 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
14.27 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
Cmcm [63]
Hall
-C 2c 2
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]
AlN (mp-661) <1 0 0> <0 1 0> 0.018 283.4
Ga2O3 (mp-886) <0 1 0> <0 1 0> 0.046 283.4
Ag (mp-124) <1 1 1> <0 0 1> 0.046 119.3
InP (mp-20351) <1 0 0> <0 1 0> 0.059 283.4
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.066 340.1
GaN (mp-804) <1 1 0> <0 1 1> 0.066 264.2
Ag (mp-124) <1 1 0> <0 1 0> 0.092 170.0
AlN (mp-661) <1 0 1> <0 1 0> 0.101 340.1
Au (mp-81) <1 1 1> <0 0 1> 0.106 119.3
C (mp-48) <0 0 1> <0 1 0> 0.110 226.7
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.124 238.6
SiC (mp-11714) <1 0 0> <0 1 0> 0.130 340.1
GaN (mp-804) <1 1 1> <0 1 0> 0.158 340.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.163 238.6
Au (mp-81) <1 1 0> <0 1 0> 0.169 170.0
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.191 132.1
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.195 283.4
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.237 226.7
Mg (mp-153) <1 1 0> <0 1 1> 0.245 264.2
PbS (mp-21276) <1 0 0> <0 1 0> 0.260 283.4
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.261 226.7
LiF (mp-1138) <1 1 0> <0 0 1> 0.265 119.3
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.268 56.7
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.302 283.4
MgO (mp-1265) <1 1 0> <0 1 0> 0.303 226.7
WS2 (mp-224) <0 0 1> <0 1 0> 0.312 283.4
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.312 283.4
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.321 264.2
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.328 226.7
Ge (mp-32) <1 1 0> <0 0 1> 0.337 238.6
Mg (mp-153) <0 0 1> <0 1 0> 0.340 283.4
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.352 56.7
LiF (mp-1138) <1 0 0> <0 1 0> 0.357 170.0
Ag (mp-124) <1 0 0> <0 1 0> 0.376 170.0
WS2 (mp-224) <1 0 1> <0 1 0> 0.388 283.4
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.408 340.1
MgO (mp-1265) <1 0 0> <0 1 0> 0.411 283.4
Mg (mp-153) <1 1 1> <0 1 0> 0.417 340.1
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.425 283.4
ZnO (mp-2133) <1 1 1> <0 1 0> 0.430 340.1
GaN (mp-804) <0 0 1> <0 1 0> 0.430 283.4
ZnO (mp-2133) <1 0 0> <0 1 0> 0.435 340.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.440 238.6
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.457 56.7
Ge (mp-32) <1 0 0> <0 1 0> 0.470 170.0
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.484 226.7
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.498 132.1
GaAs (mp-2534) <1 0 0> <0 1 1> 0.505 132.1
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.508 340.1
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.517 238.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 81 83 0 -0 -0
81 163 94 0 -0 -0
83 94 155 0 -0 -0
0 0 0 35 -0 -0
-0 -0 -0 -0 25 0
-0 -0 -0 -0 0 23
Compliance Tensor Sij (10-12Pa-1)
9 -2.6 -3.2 0 0 0
-2.6 10.2 -4.8 0 0 0
-3.2 -4.8 11.1 0 0 0
0 0 0 28.5 0 0
0 0 0 0 40.4 0
0 0 0 0 0 42.7
Shear Modulus GV
32 GPa
Bulk Modulus KV
111 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
111 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
22
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Au
Final Energy/Atom
-3.2642 eV
Corrected Energy
-104.4533 eV
-104.4533 eV = -104.4533 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58546

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)