material

VRh3

ID:

mp-1185

DOI:

10.17188/1188431


Tags: Rhodium vanadium (3/1)

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
-0.384 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.006 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
10.74 g/cm3

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

Decomposes To
VRh3
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]
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.000 72.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.005 164.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.011 218.5
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.015 75.7
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.017 126.2
GaSe (mp-1943) <1 0 0> <1 0 0> 0.020 204.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.021 123.6
GaSb (mp-1156) <1 1 0> <1 1 0> 0.026 164.8
Al (mp-134) <1 0 0> <1 0 0> 0.027 131.1
Al (mp-134) <1 1 0> <1 1 0> 0.029 185.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.032 72.8
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.035 25.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.039 14.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.040 61.8
CdTe (mp-406) <1 1 1> <1 1 1> 0.041 75.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.045 131.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.048 185.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.055 164.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.061 61.8
InSb (mp-20012) <1 1 1> <1 1 1> 0.062 75.7
C (mp-48) <1 0 1> <1 0 0> 0.064 218.5
C (mp-48) <0 0 1> <1 1 1> 0.079 100.9
AlN (mp-661) <0 0 1> <1 1 1> 0.083 25.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.094 131.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.096 131.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.100 185.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.102 185.4
SiC (mp-7631) <1 1 1> <1 0 0> 0.119 247.7
Cu (mp-30) <1 0 0> <1 0 0> 0.124 116.5
Cu (mp-30) <1 1 0> <1 1 0> 0.133 164.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.138 72.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.171 131.1
GaSe (mp-1943) <0 0 1> <1 0 0> 0.173 102.0
C (mp-48) <1 1 1> <1 0 0> 0.180 335.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.181 276.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.183 185.4
SiC (mp-11714) <1 1 0> <1 1 0> 0.204 164.8
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.205 302.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.207 82.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.211 82.4
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.215 164.8
SiC (mp-8062) <1 1 1> <1 1 1> 0.215 100.9
Ge (mp-32) <1 0 0> <1 0 0> 0.218 131.1
C (mp-66) <1 0 0> <1 0 0> 0.221 116.5
Ge (mp-32) <1 1 0> <1 1 0> 0.233 185.4
C (mp-66) <1 1 0> <1 1 0> 0.236 164.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.239 164.8
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.241 288.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.243 61.8
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.248 144.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
404 174 174 0 0 0
174 404 174 0 0 0
174 174 404 0 0 0
0 0 0 193 0 0
0 0 0 0 193 0
0 0 0 0 0 193
Compliance Tensor Sij (10-12Pa-1)
3.3 -1 -1 0 0 0
-1 3.3 -1 0 0 0
-1 -1 3.3 0 0 0
0 0 0 5.2 0 0
0 0 0 0 5.2 0
0 0 0 0 0 5.2
Shear Modulus GV
162 GPa
Bulk Modulus KV
251 GPa
Shear Modulus GR
152 GPa
Bulk Modulus KR
251 GPa
Shear Modulus GVRH
157 GPa
Bulk Modulus KVRH
251 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: V_pv Rh_pv
Final Energy/Atom
-8.1655 eV
Corrected Energy
-32.6618 eV
-32.6618 eV = -32.6618 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 650520
  • 105966
  • 105967

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)