material

HfV2

ID:

mp-1043

DOI:

10.17188/1187115


Tags: Hafnium 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
0.032 eV

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

Energy Above Hull / Atom
0.032 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
9.51 g/cm3

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

Decomposes To
V + Hf
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 75.7
YAlO3 (mp-3792) <1 0 0> <1 0 0> 160.6
LaF3 (mp-905) <1 0 0> <1 0 0> 53.5
GaN (mp-804) <0 0 1> <1 1 1> 278.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 267.6
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 227.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 151.4
AlN (mp-661) <1 1 1> <1 1 0> 227.1
Ni (mp-23) <1 1 1> <1 1 1> 278.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 267.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 227.1
Si (mp-149) <1 0 0> <1 0 0> 267.6
InP (mp-20351) <1 1 0> <1 1 0> 151.4
YAlO3 (mp-3792) <0 0 1> <1 1 0> 227.1
Ni (mp-23) <1 0 0> <1 1 1> 185.4
Mg (mp-153) <1 0 0> <1 0 0> 267.6
ZrO2 (mp-2858) <1 0 0> <1 1 0> 227.1
TePb (mp-19717) <1 0 0> <1 0 0> 214.1
Ge (mp-32) <1 0 0> <1 0 0> 267.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> 267.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 321.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 267.6
Al2O3 (mp-1143) <0 0 1> <1 1 0> 302.8
GaN (mp-804) <1 0 0> <1 0 0> 267.6
ZnO (mp-2133) <1 0 0> <1 1 1> 278.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 107.1
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 151.4
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> 227.1
Al (mp-134) <1 0 0> <1 0 0> 214.1
PbS (mp-21276) <1 1 0> <1 1 0> 151.4
C (mp-48) <1 1 0> <1 1 0> 302.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 107.1
C (mp-66) <1 1 1> <1 0 0> 267.6
CaCO3 (mp-3953) <0 0 1> <1 0 0> 267.6
SiC (mp-11714) <1 0 1> <1 1 0> 227.1
GaAs (mp-2534) <1 0 0> <1 0 0> 267.6
GaSe (mp-1943) <0 0 1> <1 0 0> 267.6
Ag (mp-124) <1 1 1> <1 0 0> 267.6
CdS (mp-672) <1 1 0> <1 1 0> 151.4
LiF (mp-1138) <1 0 0> <1 0 0> 214.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 267.6
WS2 (mp-224) <1 0 0> <1 0 0> 321.2
AlN (mp-661) <1 1 0> <1 1 0> 302.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 214.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 92.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 278.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 321.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 92.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 267.6
C (mp-66) <1 0 0> <1 0 0> 214.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
141 147 147 0 -0 -0
147 141 147 -0 0 -0
147 147 141 -0 -0 0
0 -0 -0 6 0 0
-0 0 -0 0 6 0
-0 -0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
-117.9 60.1 60.1 0 0 0
60.1 -117.9 60.1 0 0 0
60.1 60.1 -117.9 0 0 0
0 0 0 156.6 0 0
0 0 0 0 156.6 0
0 0 0 0 0 156.6
Shear Modulus GV
3 GPa
Bulk Modulus KV
145 GPa
Shear Modulus GR
-21 GPa
Bulk Modulus KR
145 GPa
Shear Modulus GVRH
-9 GPa
Bulk Modulus KVRH
145 GPa
Elastic Anisotropy
-5.66
Poisson's Ratio
0.53

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PuMn2 (mp-1928) 0.0000 0.398 2
DyS2 (mp-16328) 0.0000 1.608 2
YMn2 (mp-558) 0.0000 0.162 2
TmCo2 (mp-632) 0.0000 0.000 2
HoS2 (mp-16378) 0.0000 1.624 2
ScNi4Sn (mp-11808) 0.0013 0.000 3
ZrInNi4 (mp-637771) 0.0009 0.005 3
ScInCu4 (mp-13240) 0.0046 0.000 3
YbNi4Au (mp-1024977) 0.0002 0.040 3
TmInCu4 (mp-1024957) 0.0015 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: V_pv Hf_pv
Final Energy/Atom
-9.3379 eV
Corrected Energy
-56.0273 eV
-56.0273 eV = -56.0273 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 638977
  • 280387
  • 280388
  • 280389
  • 280390
  • 638983
  • 604028
  • 638988
  • 638991
  • 638995
  • 638996
  • 638997
  • 638985
  • 638980
  • 638982
  • 104283
  • 104284
  • 638975

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)