material

Mg2RhAu

ID:

mp-864965

DOI:

10.17188/1310280


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
Non-magnetic
Formation Energy / Atom
-0.556 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
8.82 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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%)

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) <0 0 1> <1 0 0> -0.272 204.9
ZnO (mp-2133) <1 0 0> <1 1 0> -0.227 173.9
TiO2 (mp-2657) <1 1 1> <1 1 0> -0.223 58.0
Ga2O3 (mp-886) <1 0 -1> <1 1 0> -0.215 115.9
TiO2 (mp-2657) <1 1 0> <1 1 0> -0.184 58.0
LiAlO2 (mp-3427) <1 0 0> <1 0 0> -0.175 163.9
C (mp-48) <0 0 1> <1 0 0> -0.172 204.9
GaTe (mp-542812) <1 0 -1> <1 1 0> -0.166 231.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> -0.108 245.9
TiO2 (mp-2657) <1 0 0> <1 1 0> -0.088 289.8
AlN (mp-661) <1 0 0> <1 0 0> -0.085 286.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> -0.034 163.9
CdS (mp-672) <0 0 1> <1 1 0> -0.033 231.8
GaN (mp-804) <1 0 0> <1 0 0> -0.030 204.9
GaN (mp-804) <0 0 1> <1 0 0> -0.021 286.9
GaTe (mp-542812) <0 0 1> <1 1 0> -0.021 231.8
MgF2 (mp-1249) <1 0 0> <1 0 0> -0.002 245.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.000 283.9
BN (mp-984) <0 0 1> <1 1 1> 0.001 71.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.001 71.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.002 41.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.002 58.0
KCl (mp-23193) <1 1 1> <1 1 1> 0.002 71.0
Al (mp-134) <1 0 0> <1 0 0> 0.010 82.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.012 163.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.013 327.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.013 173.9
BN (mp-984) <1 0 0> <1 0 0> 0.015 286.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.015 327.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.015 163.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.015 231.8
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.021 327.8
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.023 231.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.025 231.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.030 71.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.032 163.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.034 82.0
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.048 283.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.049 327.8
Au (mp-81) <1 1 1> <1 1 1> 0.052 212.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.057 173.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.061 163.9
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.061 212.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.065 245.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.065 115.9
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.068 231.8
Ge (mp-32) <1 0 0> <1 0 0> 0.074 163.9
LaF3 (mp-905) <0 0 1> <1 1 0> 0.076 231.8
C (mp-66) <1 0 0> <1 0 0> 0.078 163.9
Mg (mp-153) <0 0 1> <1 1 0> 0.083 173.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
46 124 124 0 0 0
124 46 124 0 0 0
124 124 46 0 0 0
0 0 0 64 0 0
0 0 0 0 64 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
-7.5 5.4 5.4 0 0 0
5.4 -7.5 5.4 0 0 0
5.4 5.4 -7.5 0 0 0
0 0 0 15.6 0 0
0 0 0 0 15.6 0
0 0 0 0 0 15.6
Shear Modulus GV
23 GPa
Bulk Modulus KV
98 GPa
Shear Modulus GR
-1074 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
-525 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
-5.11
Poisson's Ratio
-2.91

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Rh_pv Au
Final Energy/Atom
-4.0086 eV
Corrected Energy
-16.0345 eV
-16.0345 eV = -16.0345 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)