material

MgSnAu

ID:

mp-5549

DOI:

10.17188/1268244


Tags: Magnesium gold stannide (1/1/1) Magnesium gold tin (1:1:1)

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
-0.442 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
8.14 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
Cu (mp-30) <1 0 0> <1 0 0> 0.001 170.2
Cu (mp-30) <1 1 1> <1 1 1> 0.001 294.8
BN (mp-984) <1 0 1> <1 1 1> 0.003 221.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.005 212.7
Al (mp-134) <1 0 0> <1 0 0> 0.005 212.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.012 294.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.023 221.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.026 212.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.035 297.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.036 294.8
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.036 294.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.037 294.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.037 221.1
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.054 221.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.056 340.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.068 340.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.078 240.7
GaN (mp-804) <0 0 1> <1 1 0> 0.079 180.5
CdS (mp-672) <0 0 1> <1 1 1> 0.083 294.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.093 42.5
TiO2 (mp-390) <0 0 1> <1 1 0> 0.093 300.9
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.094 300.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.098 60.2
LaF3 (mp-905) <1 0 0> <1 0 0> 0.098 212.7
TePb (mp-19717) <1 1 1> <1 1 1> 0.099 73.7
SiC (mp-7631) <0 0 1> <1 1 0> 0.104 300.9
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.106 300.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.107 170.2
SiC (mp-11714) <0 0 1> <1 1 0> 0.109 300.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.112 240.7
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.113 147.4
SiC (mp-8062) <1 1 1> <1 1 1> 0.114 294.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.117 240.7
C (mp-66) <1 1 0> <1 0 0> 0.120 340.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.126 180.5
NaCl (mp-22862) <1 1 1> <1 1 1> 0.128 221.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.135 340.4
Ni (mp-23) <1 0 0> <1 0 0> 0.143 212.7
Ag (mp-124) <1 0 0> <1 0 0> 0.152 85.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.154 42.5
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.158 297.8
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.159 60.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.161 212.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.167 340.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.176 212.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.176 212.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.184 180.5
BN (mp-984) <0 0 1> <1 0 0> 0.195 212.7
Mg (mp-153) <0 0 1> <1 0 0> 0.204 212.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.208 212.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 56 56 0 0 0
56 87 56 0 0 0
56 56 87 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
23.1 -9.1 -9.1 0 0 0
-9.1 23.1 -9.1 0 0 0
-9.1 -9.1 23.1 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 33
Shear Modulus GV
24 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Sn_d Au
Final Energy/Atom
-3.4015 eV
Corrected Energy
-10.2045 eV
-10.2045 eV = -10.2045 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16475
  • 159391

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)