material

Mg2AgRh

ID:

mp-864933

DOI:

10.17188/1310242


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
-0.381 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
6.48 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.131 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]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 165.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.005 286.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.005 165.4
Ge (mp-32) <1 0 0> <1 0 0> 0.007 165.4
C (mp-66) <1 0 0> <1 0 0> 0.008 165.4
C (mp-66) <1 1 1> <1 1 1> 0.009 286.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.010 175.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.011 175.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.017 175.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.020 117.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.020 165.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.021 248.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.026 165.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.029 82.7
Mg (mp-153) <0 0 1> <1 1 0> 0.042 175.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.044 286.5
GaN (mp-804) <0 0 1> <1 0 0> 0.047 289.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.053 206.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.056 286.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.058 41.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.058 330.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.064 71.6
Ni (mp-23) <1 0 0> <1 0 0> 0.064 206.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.067 58.5
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.068 175.5
WS2 (mp-224) <0 0 1> <1 1 0> 0.069 175.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.069 71.6
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.078 143.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.089 175.5
Al (mp-134) <1 0 0> <1 0 0> 0.091 82.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.097 165.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.099 330.9
CdS (mp-672) <1 1 1> <1 0 0> 0.103 206.8
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.104 234.0
Ni (mp-23) <1 1 0> <1 0 0> 0.107 330.9
C (mp-48) <0 0 1> <1 0 0> 0.107 206.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.111 234.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.115 330.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.116 330.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.127 330.9
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.138 234.0
Te2W (mp-22693) <1 0 0> <1 0 0> 0.142 289.5
AlN (mp-661) <0 0 1> <1 0 0> 0.147 206.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.148 71.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.150 82.7
CdS (mp-672) <0 0 1> <1 1 0> 0.150 234.0
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.162 58.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.166 292.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.182 330.9
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.183 286.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 86 86 0 0 0
86 95 86 0 0 0
86 86 95 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
75.6 -35.9 -35.9 0 0 0
-35.9 75.6 -35.9 0 0 0
-35.9 -35.9 75.6 0 0 0
0 0 0 16.9 0 0
0 0 0 0 16.9 0
0 0 0 0 0 16.9
Shear Modulus GV
37 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
13.49
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ag Rh_pv
Final Energy/Atom
-3.7232 eV
Corrected Energy
-14.8927 eV
-14.8927 eV = -14.8927 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)