material

ZrV2

ID:

mp-258

DOI:

10.17188/1201055


Tags: Vanadium zirconium (2/1) Zirconium vanadium (1/2)

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
0.047 eV

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

Energy Above Hull / Atom
0.047 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
6.44 g/cm3

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

Decomposes To
Zr + V
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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
LiF (mp-1138) <1 0 0> <1 0 0> 0.000 216.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.001 108.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.002 93.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.002 153.2
C (mp-66) <1 1 0> <1 1 0> 0.006 306.4
C (mp-66) <1 0 0> <1 0 0> 0.006 216.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.010 93.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.010 76.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.011 270.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.018 216.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.023 270.8
Si (mp-149) <1 0 0> <1 0 0> 0.027 270.8
GaN (mp-804) <1 0 0> <1 0 0> 0.029 270.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.031 270.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.034 216.6
Mg (mp-153) <0 0 1> <1 1 0> 0.035 306.4
InP (mp-20351) <1 1 1> <1 1 0> 0.036 306.4
KCl (mp-23193) <1 1 1> <1 1 1> 0.036 281.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.036 229.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.041 93.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.045 270.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.049 281.4
Mg (mp-153) <1 1 0> <1 1 0> 0.053 229.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.059 153.2
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.069 306.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.069 306.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.078 324.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.078 54.2
Au (mp-81) <1 1 1> <1 0 0> 0.082 270.8
Ag (mp-124) <1 1 1> <1 0 0> 0.083 270.8
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.084 229.8
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.088 229.8
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.091 281.4
Cu (mp-30) <1 1 1> <1 0 0> 0.094 270.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.096 270.8
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.098 229.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.101 306.4
AlN (mp-661) <1 1 1> <1 1 0> 0.104 229.8
LaF3 (mp-905) <1 0 0> <1 0 0> 0.116 54.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.131 324.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.143 270.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.153 216.6
ZnO (mp-2133) <1 0 0> <1 1 1> 0.159 281.4
LaF3 (mp-905) <0 0 1> <1 0 0> 0.162 270.8
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.171 281.4
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.171 229.8
Ni (mp-23) <1 1 1> <1 1 1> 0.174 281.4
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> 0.182 229.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.182 216.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.183 324.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
159 131 131 -0 0 0
131 159 131 -0 0 0
131 131 159 -0 0 0
-0 -0 -0 10 0 0
0 0 0 0 10 -0
0 0 0 0 -0 10
Compliance Tensor Sij (10-12Pa-1)
24.6 -11.1 -11.1 0 0 0
-11.1 24.6 -11.1 0 0 0
-11.1 -11.1 24.6 0 0 0
0 0 0 98.6 0 0
0 0 0 0 98.6 0
0 0 0 0 0 98.6
Shear Modulus GV
12 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
140 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.46

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: V_pv Zr_sv
Final Energy/Atom
-8.8548 eV
Corrected Energy
-53.1287 eV
-53.1287 eV = -53.1287 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653408
  • 653409
  • 653410
  • 653411
  • 653413
  • 106214
  • 106215
  • 656648
  • 653417
  • 653418
  • 653415
  • 653420
  • 653427
  • 653428
  • 167450
  • 653405
  • 653406
  • 653407

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)