material

V3Rh

ID:

mp-1578

DOI:

10.17188/1191366


Tags: Rhodium vanadium (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
-0.325 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
7.76 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
Pm3n [223]
Hall
-P 4n 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]
Cu (mp-30) <1 1 1> <1 1 1> 0.000 158.5
Ni (mp-23) <1 1 1> <1 1 1> 0.001 277.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.006 158.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.006 129.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.023 228.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.029 114.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.033 158.5
C (mp-66) <1 0 0> <1 0 0> 0.033 114.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.037 158.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.038 129.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.039 158.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.040 114.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.043 228.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.051 205.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.066 160.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.067 291.2
Ag (mp-124) <1 1 1> <1 1 1> 0.083 118.9
Ag (mp-124) <1 1 0> <1 1 0> 0.085 97.1
Mg (mp-153) <1 1 0> <1 1 0> 0.087 258.8
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.096 158.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.098 118.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.113 91.5
Te2W (mp-22693) <1 1 1> <1 1 0> 0.123 226.5
C (mp-48) <0 0 1> <1 0 0> 0.127 183.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.138 129.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.144 205.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.167 258.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.197 114.4
Ni (mp-23) <1 1 0> <1 1 0> 0.202 194.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.202 277.4
Au (mp-81) <1 1 1> <1 1 1> 0.209 118.9
Au (mp-81) <1 1 0> <1 1 0> 0.213 97.1
GaTe (mp-542812) <1 0 0> <1 1 0> 0.224 226.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.238 274.5
GaN (mp-804) <1 1 0> <1 1 0> 0.243 258.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.255 355.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.257 205.9
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.264 277.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.267 183.0
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.285 258.8
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.287 205.9
C (mp-48) <1 0 1> <1 1 0> 0.300 161.8
BN (mp-984) <1 0 1> <1 1 0> 0.339 355.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.348 323.5
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.348 355.9
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.357 226.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.358 114.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.365 205.9
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.393 355.9
C (mp-48) <1 0 0> <1 1 0> 0.393 323.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
407 122 122 0 0 0
122 407 122 0 0 0
122 122 407 0 0 0
0 0 0 86 0 0
0 0 0 0 86 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.7 -0.7 0 0 0
-0.7 2.9 -0.7 0 0 0
-0.7 -0.7 2.9 0 0 0
0 0 0 11.7 0 0
0 0 0 0 11.7 0
0 0 0 0 0 11.7
Shear Modulus GV
108 GPa
Bulk Modulus KV
217 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
217 GPa
Shear Modulus GVRH
105 GPa
Bulk Modulus KVRH
217 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: V_pv Rh_pv
Final Energy/Atom
-8.9709 eV
Corrected Energy
-71.7671 eV
-71.7671 eV = -71.7671 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 650522
  • 650516
  • 105965
  • 650519

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)