material

VTc

ID:

mp-2540

DOI:

10.17188/1200600


Tags: Technetium 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
-0.380 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
8.93 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]
GaN (mp-804) <1 1 0> <1 1 0> 0.007 116.5
C (mp-48) <0 0 1> <1 1 1> 0.009 15.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.013 164.8
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.018 246.0
Mg (mp-153) <1 0 0> <1 1 0> 0.019 116.5
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.025 206.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.028 119.0
Si (mp-149) <1 1 1> <1 1 1> 0.031 206.2
Si (mp-149) <1 0 0> <1 0 0> 0.034 119.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.042 284.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.043 265.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.043 38.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.044 103.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.047 73.3
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.048 192.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.049 246.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.057 142.4
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.057 194.2
AlN (mp-661) <0 0 1> <1 1 1> 0.068 111.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.069 116.5
C (mp-48) <1 1 1> <1 0 0> 0.073 100.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.073 82.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.075 210.6
Ge (mp-32) <1 0 0> <1 0 0> 0.076 164.8
Ni (mp-23) <1 1 1> <1 1 1> 0.080 63.4
Ni (mp-23) <1 1 0> <1 1 0> 0.081 51.8
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.083 269.6
Mg (mp-153) <1 1 0> <1 1 0> 0.097 116.5
TiO2 (mp-390) <1 1 1> <1 1 0> 0.098 323.7
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.103 271.9
AlN (mp-661) <1 1 0> <1 1 1> 0.117 190.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.137 246.0
Al (mp-134) <1 0 0> <1 0 0> 0.141 82.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.144 25.9
Ge (mp-32) <1 1 0> <1 1 0> 0.148 142.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.153 18.3
GaN (mp-804) <0 0 1> <1 1 1> 0.163 63.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.168 73.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.172 246.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.184 82.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.196 349.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.207 320.5
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.219 91.6
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.219 181.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.230 183.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.243 111.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.243 155.7
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.260 158.6
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.263 155.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.271 82.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
483 139 139 0 0 0
139 483 139 0 0 0
139 139 483 0 0 0
0 0 0 101 0 0
0 0 0 0 101 0
0 0 0 0 0 101
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.5 -0.5 0 0 0
-0.5 2.4 -0.5 0 0 0
-0.5 -0.5 2.4 0 0 0
0 0 0 9.9 0 0
0 0 0 0 9.9 0
0 0 0 0 0 9.9
Shear Modulus GV
129 GPa
Bulk Modulus KV
254 GPa
Shear Modulus GR
121 GPa
Bulk Modulus KR
254 GPa
Shear Modulus GVRH
125 GPa
Bulk Modulus KVRH
254 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: V_pv Tc_pv
Final Energy/Atom
-10.0979 eV
Corrected Energy
-20.1957 eV
-20.1957 eV = -20.1957 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 653028
  • 106143

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)