material

MoRh3

ID:

mp-30787

DOI:

10.17188/1205148


Tags: Molybdenum rhodium (1/3)

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
-0.246 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
11.61 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Mg (mp-153) <1 1 1> <1 0 0> 0.003 121.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.005 26.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.005 26.4
InP (mp-20351) <1 1 1> <0 0 1> 0.007 184.8
Mg (mp-153) <0 0 1> <0 0 1> 0.008 26.4
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.012 218.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.023 79.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.032 193.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.034 193.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.036 121.1
LiF (mp-1138) <1 0 0> <1 0 1> 0.041 250.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.042 96.9
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.045 125.8
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.046 218.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.049 193.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.049 184.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.073 121.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.084 316.8
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.086 247.8
Te2W (mp-22693) <0 1 1> <1 0 0> 0.089 290.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.100 105.6
TiO2 (mp-390) <1 0 1> <1 1 1> 0.102 198.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.119 237.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.134 79.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.142 52.8
BN (mp-984) <1 1 0> <1 1 0> 0.152 167.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.154 218.0
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.154 218.0
ZnO (mp-2133) <1 1 1> <1 0 1> 0.155 286.6
GaN (mp-804) <1 1 1> <1 0 0> 0.156 121.1
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.164 218.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.167 96.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.185 184.8
Si (mp-149) <1 1 0> <1 0 0> 0.188 169.5
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.190 169.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.195 346.9
Te2W (mp-22693) <0 0 1> <1 0 1> 0.197 179.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.218 48.4
Mg (mp-153) <1 1 0> <1 0 1> 0.232 143.3
Si (mp-149) <1 0 0> <1 0 0> 0.232 121.1
CsI (mp-614603) <1 1 1> <0 0 1> 0.237 105.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.245 184.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.248 121.1
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.251 209.7
CdS (mp-672) <1 1 1> <1 1 0> 0.252 209.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.258 193.7
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.262 96.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.268 169.5
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.278 314.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.285 184.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
437 173 178 0 0 -0
173 437 178 0 0 -0
178 178 489 0 0 -0
0 0 0 113 -0 0
0 0 0 -0 113 0
-0 -0 -0 0 0 132
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.9 -0.8 0 0 0
-0.9 2.9 -0.8 0 0 0
-0.8 -0.8 2.6 0 0 0
0 0 0 8.8 0 0
0 0 0 0 8.8 0
0 0 0 0 0 7.6
Shear Modulus GV
127 GPa
Bulk Modulus KV
269 GPa
Shear Modulus GR
126 GPa
Bulk Modulus KR
268 GPa
Shear Modulus GVRH
127 GPa
Bulk Modulus KVRH
268 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mo_pv Rh_pv
Final Energy/Atom
-8.4733 eV
Corrected Energy
-67.7861 eV
-67.7861 eV = -67.7861 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105085

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)