material

VRh

ID:

mp-1251

DOI:

10.17188/1188866


Tags: Rhodium vanadium (1/1) - L10, HT Rhodium vanadium (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
-0.374 eV

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

Energy Above Hull / Atom
0.020 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
9.27 g/cm3

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

Decomposes To
VRh
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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.018 257.3
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.020 112.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.021 45.1
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.035 142.9
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.038 150.6
Si (mp-149) <1 0 0> <0 0 1> 0.040 30.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.045 127.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.046 30.1
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.048 188.0
Mg (mp-153) <1 1 1> <0 0 1> 0.051 30.1
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.062 227.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.068 30.1
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.069 142.9
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.073 293.3
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.077 255.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.077 160.8
AlN (mp-661) <1 0 0> <1 1 0> 0.080 142.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.106 213.2
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.108 160.8
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.112 150.4
GaTe (mp-542812) <0 0 1> <1 0 0> 0.112 150.7
SiC (mp-11714) <1 0 0> <0 0 1> 0.115 188.0
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.121 112.8
SiC (mp-7631) <1 0 0> <0 0 1> 0.124 188.0
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.134 105.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.144 30.1
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.154 128.6
Ge (mp-32) <1 1 0> <1 0 1> 0.155 188.3
GaN (mp-804) <1 0 1> <0 0 1> 0.162 173.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.166 85.3
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.171 142.9
BN (mp-984) <0 0 1> <1 0 0> 0.172 60.3
Fe2O3 (mp-24972) <1 1 1> <0 0 1> 0.175 248.2
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.185 150.7
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.187 241.2
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.188 188.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.199 127.9
GaAs (mp-2534) <1 1 0> <1 0 1> 0.200 188.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.203 140.7
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.209 138.1
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.213 67.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.216 188.0
LaF3 (mp-905) <1 0 0> <1 0 0> 0.217 160.8
SiC (mp-11714) <1 0 1> <1 0 1> 0.222 225.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.222 156.3
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.228 160.8
Te2W (mp-22693) <0 0 1> <1 0 1> 0.232 87.9
C (mp-48) <1 1 1> <1 1 0> 0.234 170.5
GaSe (mp-1943) <1 0 1> <1 1 1> 0.237 209.0
TiO2 (mp-390) <1 0 1> <0 0 1> 0.239 120.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
407 116 172 0 0 0
116 407 172 0 0 0
172 172 365 0 0 0
0 0 0 118 0 0
0 0 0 0 118 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.3 -1.3 0 0 0
-0.3 3.1 -1.3 0 0 0
-1.3 -1.3 4 0 0 0
0 0 0 8.5 0 0
0 0 0 0 8.5 0
0 0 0 0 0 22.5
Shear Modulus GV
104 GPa
Bulk Modulus KV
233 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
233 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
233 GPa
Elastic Anisotropy
0.92
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: V_pv Rh_pv
Final Energy/Atom
-8.5871 eV
Corrected Energy
-34.3482 eV
-34.3482 eV = -34.3482 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 169385
  • 105963
  • 650518

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)