material

InRh

ID:

mp-899

DOI:

10.17188/1312887


Tags: Indium rhodium (1/1)

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
-0.429 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
10.59 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
CdWO4 (mp-19387) <1 0 1> <1 0 0> -0.548 220.9
Te2W (mp-22693) <1 0 0> <1 0 0> -0.454 294.6
GaN (mp-804) <1 1 1> <1 0 0> -0.450 305.1
GdScO3 (mp-5690) <0 1 1> <1 0 0> -0.423 220.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> -0.406 126.3
GaSe (mp-1943) <0 0 1> <1 0 0> -0.380 63.1
Mg (mp-153) <0 0 1> <1 0 0> -0.378 52.6
MoS2 (mp-1434) <0 0 1> <1 0 0> -0.355 52.6
WS2 (mp-224) <0 0 1> <1 0 0> -0.355 52.6
MoS2 (mp-1434) <1 0 1> <1 0 0> -0.323 136.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> -0.270 220.9
MoSe2 (mp-1634) <1 0 1> <1 1 0> -0.256 104.2
ZnO (mp-2133) <1 0 0> <1 0 0> -0.256 52.6
Al2O3 (mp-1143) <0 0 1> <1 0 0> -0.242 157.8
YVO4 (mp-19133) <1 0 0> <1 0 0> -0.232 231.5
SiC (mp-11714) <1 0 1> <1 0 0> -0.175 263.0
MoS2 (mp-1434) <1 0 0> <1 0 0> -0.175 136.8
TbScO3 (mp-31119) <1 1 1> <1 0 0> -0.132 284.1
YVO4 (mp-19133) <1 1 0> <1 1 0> -0.120 327.3
GaN (mp-804) <1 0 0> <1 0 0> -0.083 84.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> -0.068 168.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> -0.057 220.9
Fe2O3 (mp-24972) <1 0 0> <1 1 0> -0.045 282.7
GaSe (mp-1943) <1 1 1> <1 1 0> -0.038 119.0
LiGaO2 (mp-5854) <1 0 0> <1 0 0> -0.033 105.2
GdScO3 (mp-5690) <1 1 1> <1 0 0> -0.027 284.1
SiO2 (mp-6930) <0 0 1> <1 0 0> -0.019 263.0
YAlO3 (mp-3792) <0 0 1> <1 1 0> -0.002 223.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.000 220.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.000 163.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.006 163.7
Cu (mp-30) <1 0 0> <1 0 0> 0.022 52.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.023 163.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.024 163.7
Ag (mp-124) <1 1 0> <1 1 0> 0.026 267.8
TiO2 (mp-390) <1 1 1> <1 0 0> 0.028 326.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.028 163.7
SiC (mp-7631) <1 0 0> <1 1 0> 0.028 327.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.033 52.6
C (mp-66) <1 1 0> <1 1 0> 0.036 163.7
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.039 210.4
BN (mp-984) <1 1 1> <1 0 0> 0.040 136.8
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.041 267.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.046 105.2
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.050 164.0
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.051 273.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.056 189.4
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.059 163.7
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.063 282.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.063 163.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 184 184 0 -0 -0
184 87 184 0 -0 -0
184 184 87 0 -0 -0
0 0 0 75 -0 -0
-0 -0 -0 -0 75 0
-0 -0 -0 -0 0 75
Compliance Tensor Sij (10-12Pa-1)
-6.2 4.2 4.2 0 0 0
4.2 -6.2 4.2 0 0 0
4.2 4.2 -6.2 0 0 0
0 0 0 13.3 0 0
0 0 0 0 13.3 0
0 0 0 0 0 13.3
Shear Modulus GV
26 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
-3378 GPa
Bulk Modulus KR
151 GPa
Shear Modulus GVRH
-1676 GPa
Bulk Modulus KVRH
151 GPa
Elastic Anisotropy
-5.04
Poisson's Ratio
-1.56

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Rh_pv In_d
Final Energy/Atom
-5.4646 eV
Corrected Energy
-10.9292 eV
-10.9292 eV = -10.9292 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59515
  • 59516
  • 640334

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)