material

MoRh

ID:

mp-12595

DOI:

10.17188/1188998


Tags: Molybdenum rhodium (1/1) - LT

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
-0.191 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
11.09 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
Pmma [51]
Hall
-P 2a 2a
Point Group
mmm
Crystal System
orthorhombic

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]
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.009 124.1
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.010 122.8
Mg (mp-153) <1 1 0> <0 1 1> 0.027 145.4
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.037 174.1
GaN (mp-804) <1 0 0> <1 1 0> 0.045 50.8
GaN (mp-804) <1 0 1> <1 0 0> 0.045 172.5
Al2O3 (mp-1143) <1 1 0> <0 1 1> 0.046 109.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.060 196.6
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.085 307.1
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.094 273.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.095 280.3
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.103 133.9
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.105 160.7
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.122 173.7
CdS (mp-672) <1 0 1> <1 1 1> 0.127 197.4
CsI (mp-614603) <1 1 1> <0 1 0> 0.138 107.1
GaN (mp-804) <1 1 0> <0 1 1> 0.154 145.4
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.154 214.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.155 110.6
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.155 174.1
TePb (mp-19717) <1 1 0> <0 1 1> 0.157 181.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.157 107.8
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.158 40.2
LiF (mp-1138) <1 1 1> <0 1 0> 0.159 174.1
GaN (mp-804) <0 0 1> <0 1 0> 0.162 26.8
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.177 53.6
SiC (mp-7631) <1 0 0> <1 1 0> 0.186 279.2
NaCl (mp-22862) <1 1 1> <0 1 0> 0.195 334.7
SiC (mp-11714) <0 0 1> <0 1 0> 0.202 107.1
SiC (mp-7631) <0 0 1> <0 1 0> 0.214 107.1
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.223 53.6
Fe3O4 (mp-19306) <1 1 1> <0 1 0> 0.226 254.4
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.228 159.7
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.230 174.1
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.232 174.1
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.238 258.7
TiO2 (mp-390) <1 0 1> <1 1 1> 0.250 197.4
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.257 93.7
GaSe (mp-1943) <1 1 0> <0 1 1> 0.262 236.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.276 233.4
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.278 307.1
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.284 199.9
LaF3 (mp-905) <1 0 0> <0 0 1> 0.307 270.3
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.308 127.2
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.309 126.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.311 110.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.319 196.6
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.323 177.7
GaSe (mp-1943) <0 0 1> <0 1 1> 0.331 127.2
WS2 (mp-224) <0 0 1> <0 1 0> 0.332 26.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
504 173 159 0 0 0
173 456 140 0 0 0
159 140 495 0 0 0
0 0 0 115 0 0
0 0 0 0 131 0
0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.7 -0.6 0 0 0
-0.7 2.6 -0.5 0 0 0
-0.6 -0.5 2.3 0 0 0
0 0 0 8.7 0 0
0 0 0 0 7.6 0
0 0 0 0 0 9.5
Shear Modulus GV
136 GPa
Bulk Modulus KV
267 GPa
Shear Modulus GR
132 GPa
Bulk Modulus KR
266 GPa
Shear Modulus GVRH
134 GPa
Bulk Modulus KVRH
266 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: Mo_pv Rh_pv
Final Energy/Atom
-9.2964 eV
Corrected Energy
-37.1856 eV
-37.1856 eV = -37.1856 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108608

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)