material

VRu

ID:

mp-1395

DOI:

10.17188/1189837


Tags: Ruthenium vanadium (1/1) Ruthenium vanadium (1/1) - HT

Material Details

Final Magnetic Moment
0.662 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
-0.239 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
9.21 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]
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 81.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.000 115.7
AlN (mp-661) <0 0 1> <1 1 1> 0.000 110.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 141.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.003 72.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.003 102.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.003 282.8
Al (mp-134) <1 0 0> <1 0 0> 0.009 81.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.012 18.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.013 25.7
Ge (mp-32) <1 1 0> <1 1 0> 0.014 141.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.016 72.7
GaN (mp-804) <0 0 1> <1 1 1> 0.020 63.0
C (mp-48) <0 0 1> <1 1 1> 0.027 15.7
Mg (mp-153) <1 1 0> <1 1 0> 0.038 115.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.053 81.8
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.057 244.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.070 163.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.073 141.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.086 36.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.090 51.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.091 63.0
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.092 192.8
GaN (mp-804) <1 1 0> <1 1 0> 0.107 115.7
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.110 269.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.128 163.6
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.130 190.9
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.131 209.0
ZnO (mp-2133) <1 0 0> <1 1 1> 0.131 157.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.132 141.4
AlN (mp-661) <1 0 1> <1 1 0> 0.139 90.0
AlN (mp-661) <1 1 0> <1 1 1> 0.147 188.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.152 38.6
Mg (mp-153) <1 0 0> <1 1 0> 0.155 115.7
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.161 128.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.166 118.1
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.169 179.9
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.170 157.4
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.172 190.9
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.177 204.6
Si (mp-149) <1 0 0> <1 0 0> 0.180 118.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.185 244.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.189 90.9
Si (mp-149) <1 1 1> <1 1 1> 0.191 204.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.200 263.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.204 154.5
CdS (mp-672) <1 1 0> <1 1 1> 0.220 251.9
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.224 172.7
C (mp-48) <1 1 1> <1 0 0> 0.227 100.0
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.227 190.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
323 217 217 0 0 0
217 323 217 0 0 0
217 217 324 0 0 0
0 0 0 96 0 0
0 0 0 0 96 0
0 0 0 0 0 96
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.7 -2.7 0 0 0
-2.7 6.7 -2.7 0 0 0
-2.7 -2.7 6.7 0 0 0
0 0 0 10.4 0 0
0 0 0 0 10.4 0
0 0 0 0 0 10.4
Shear Modulus GV
79 GPa
Bulk Modulus KV
252 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
252 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
252 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: V_pv Ru_pv
Final Energy/Atom
-9.4117 eV
Corrected Energy
-18.8233 eV
-18.8233 eV = -18.8233 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106010
  • 106011
  • 650759

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)