material

VCrO4

ID:

mp-19418

DOI:

10.17188/1194429


Tags: High pressure experimental phase Chromium vanadate

Material Details

Final Magnetic Moment
6.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.357 eV

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

Energy Above Hull / Atom
0.001 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
3.76 g/cm3

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

Decomposes To
V4Cr2O13 + Cr2O3
Band Gap
2.006 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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%)

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]
AlN (mp-661) <0 0 1> <0 0 1> 238.4
AlN (mp-661) <1 0 0> <1 1 0> 62.9
AlN (mp-661) <1 1 0> <0 1 1> 236.5
GaAs (mp-2534) <1 1 0> <0 1 0> 139.8
BaF2 (mp-1029) <1 1 0> <0 1 0> 279.6
AlN (mp-661) <1 0 1> <0 0 1> 190.7
GaAs (mp-2534) <1 0 0> <0 0 1> 95.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 156.9
GaN (mp-804) <1 1 0> <0 1 1> 59.1
GaN (mp-804) <1 1 1> <1 0 0> 156.9
SiO2 (mp-6930) <1 1 0> <0 0 1> 47.7
GaN (mp-804) <0 0 1> <0 0 1> 143.0
GaN (mp-804) <1 0 0> <1 1 0> 188.7
GaN (mp-804) <1 0 1> <1 0 0> 209.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 261.5
SiO2 (mp-6930) <1 0 0> <0 1 0> 139.8
SiO2 (mp-6930) <1 0 1> <1 1 1> 315.7
KCl (mp-23193) <1 0 0> <0 0 1> 238.4
DyScO3 (mp-31120) <0 1 0> <0 1 0> 314.6
DyScO3 (mp-31120) <1 0 0> <0 1 1> 177.3
DyScO3 (mp-31120) <1 0 1> <0 1 0> 279.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 190.7
DyScO3 (mp-31120) <0 0 1> <0 1 0> 209.7
KTaO3 (mp-3614) <1 0 0> <0 1 0> 279.6
InAs (mp-20305) <1 0 0> <1 0 0> 156.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 95.4
ZnSe (mp-1190) <1 1 0> <0 1 0> 139.8
KTaO3 (mp-3614) <1 1 0> <0 1 0> 69.9
CdS (mp-672) <1 1 0> <0 1 1> 295.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 333.7
CdS (mp-672) <1 0 0> <1 1 0> 251.6
CdS (mp-672) <1 0 1> <1 0 0> 261.5
LiF (mp-1138) <1 1 0> <0 1 0> 69.9
LiF (mp-1138) <1 0 0> <1 1 0> 251.6
LiF (mp-1138) <1 1 1> <0 0 1> 333.7
Te2W (mp-22693) <0 0 1> <0 1 0> 174.8
Te2W (mp-22693) <1 0 0> <1 1 0> 188.7
YVO4 (mp-19133) <1 1 0> <1 1 0> 62.9
YVO4 (mp-19133) <0 0 1> <1 1 0> 314.5
YVO4 (mp-19133) <1 0 0> <0 1 0> 174.8
Te2Mo (mp-602) <0 0 1> <0 1 0> 174.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 286.1
Te2Mo (mp-602) <1 1 0> <1 1 0> 188.7
Te2Mo (mp-602) <1 1 1> <1 1 0> 188.7
Ag (mp-124) <1 0 0> <1 0 1> 70.8
Ag (mp-124) <1 1 0> <0 1 1> 295.6
GaSe (mp-1943) <0 0 1> <0 0 1> 190.7
BN (mp-984) <0 0 1> <0 0 1> 190.7
LiNbO3 (mp-3731) <1 0 0> <0 1 1> 295.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 238.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
159 43 66 0 0 0
43 130 81 0 0 0
66 81 229 0 0 0
0 0 0 46 0 0
0 0 0 0 55 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
7.3 -1.4 -1.6 0 0 0
-1.4 10.2 -3.2 0 0 0
-1.6 -3.2 6 0 0 0
0 0 0 21.6 0 0
0 0 0 0 18.2 0
0 0 0 0 0 14.6
Shear Modulus GV
56 GPa
Bulk Modulus KV
99 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
90 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
95 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaSiSbO5 (mp-14730) 0.4296 0.025 4
LiFe2(PO4)3 (mp-699352) 0.3121 0.101 4
LiCr2(PO4)3 (mp-31677) 0.4402 0.070 4
LiNi2(PO4)3 (mp-32397) 0.2609 0.137 4
Li3Ni3(PO4)4 (mp-540306) 0.4772 0.071 4
MoO2 (mvc-6944) 0.3982 0.289 2
VO2 (mvc-6918) 0.4002 0.099 2
CrO2 (mvc-11581) 0.4425 0.163 2
VO2 (mp-777469) 0.0287 0.039 2
VO2 (mp-776137) 0.4084 0.099 2
CrNiO4 (mp-18726) 0.1289 0.000 3
VFeO4 (mp-18949) 0.1262 0.015 3
CrCoO4 (mp-18788) 0.1686 0.000 3
ZnCrO4 (mp-770569) 0.1620 0.000 3
VCoO4 (mp-771484) 0.1163 0.051 3
LiMnSO4F (mp-942702) 0.6161 0.014 5
K2CoP2WO10 (mp-645301) 0.5927 0.000 5
LiFeSO4F (mp-943492) 0.6141 0.012 5
LiNiSO4F (mp-942700) 0.6123 0.005 5
KLiTi2(PO5)2 (mp-774482) 0.6214 0.029 5
NaLi3Ti2Fe2(PO4)6 (mp-850140) 0.6982 0.011 6
Na2Gd2MgSi4(O6F)2 (mp-557538) 0.7343 0.000 6
Li2Mg2MnFe(PO4)4 (mp-849669) 0.7424 0.010 6
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Cr: 3.7 eV
Pseudopotentials
VASP PAW: O V_pv Cr_pv
Final Energy/Atom
-7.6836 eV
Corrected Energy
-105.2113 eV
-105.2113 eV = -92.2030 eV (uncorrected energy) - 7.3900 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27508
  • 202755
  • 36244
Submitted by
User remarks:
  • High pressure experimental phase
  • Chromium vanadate

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)