material

MgRh3

ID:

mp-865611

DOI:

10.17188/1310890


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
-0.273 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
9.44 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
Imm2 [44]
Hall
I 2 2
Point Group
mm2
Crystal System
orthorhombic
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]
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.013 305.8
GaN (mp-804) <0 0 1> <0 1 0> 0.016 98.3
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.022 172.0
Bi2Se3 (mp-541837) <1 0 0> <0 1 1> 0.028 251.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.040 194.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.048 133.0
PbSe (mp-2201) <1 1 1> <0 1 0> 0.048 270.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.057 212.7
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.061 308.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.062 212.7
InP (mp-20351) <1 1 0> <0 0 1> 0.071 199.4
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.073 252.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.074 172.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.074 172.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.077 172.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.077 39.9
GaSb (mp-1156) <1 1 1> <0 1 0> 0.085 270.4
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.106 132.3
Mg (mp-153) <1 1 0> <1 1 0> 0.106 146.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.110 252.6
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.112 221.2
Al2O3 (mp-1143) <1 1 1> <0 1 0> 0.115 221.2
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.116 126.1
CdSe (mp-2691) <1 1 1> <0 1 0> 0.122 270.4
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.142 172.0
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.143 93.1
BaF2 (mp-1029) <1 1 1> <0 1 0> 0.146 270.4
Mg (mp-153) <1 0 1> <1 0 0> 0.146 168.1
GaN (mp-804) <1 1 0> <1 1 0> 0.153 146.1
GaAs (mp-2534) <1 1 0> <0 1 1> 0.157 139.7
Fe2O3 (mp-24972) <1 1 0> <0 1 0> 0.164 122.9
CdS (mp-672) <1 0 1> <0 0 1> 0.165 226.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.167 252.6
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.170 106.4
Al2O3 (mp-1143) <1 1 0> <0 1 0> 0.173 221.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.181 133.0
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.182 221.2
WS2 (mp-224) <0 0 1> <0 1 0> 0.185 98.3
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.186 98.3
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.190 168.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.194 53.2
GaTe (mp-542812) <1 0 1> <0 0 1> 0.195 199.4
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.201 147.5
LaF3 (mp-905) <1 1 0> <0 0 1> 0.202 93.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.204 79.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.208 53.2
Mg (mp-153) <1 1 1> <0 0 1> 0.209 119.7
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.212 252.6
Ge (mp-32) <1 1 0> <0 1 1> 0.213 139.7
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.215 308.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
305 121 119 0 0 0
121 346 92 0 0 0
119 92 322 0 0 0
0 0 0 65 0 0
0 0 0 0 86 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.1 -1.2 0 0 0
-1.1 3.4 -0.6 0 0 0
-1.2 -0.6 3.7 0 0 0
0 0 0 15.3 0 0
0 0 0 0 11.6 0
0 0 0 0 0 14.6
Shear Modulus GV
87 GPa
Bulk Modulus KV
182 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
182 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
182 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
89
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Rh_pv
Final Energy/Atom
-6.1838 eV
Corrected Energy
-24.7351 eV
-24.7351 eV = -24.7351 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)