material

VCrO4

ID:

mp-763634

DOI:

10.17188/1293728


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
FM
Formation Energy / Atom
-2.298 eV

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

Energy Above Hull / Atom
0.061 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
3.91 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
1.833 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
Imma [74]
Hall
-I 2b 2
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BN (mp-984) <0 0 1> <0 1 1> 0.006 175.4
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.008 46.6
GaN (mp-804) <0 0 1> <0 1 1> 0.010 116.9
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.013 175.4
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.015 46.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.018 67.6
WSe2 (mp-1821) <1 1 1> <0 1 1> 0.037 175.4
Ge (mp-32) <1 0 0> <0 1 0> 0.039 233.0
GaSe (mp-1943) <0 0 1> <0 1 1> 0.060 175.4
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.064 301.9
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.065 70.6
CaCO3 (mp-3953) <1 0 0> <0 1 1> 0.067 175.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.068 98.0
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.071 175.4
MgAl2O4 (mp-3536) <1 1 1> <0 1 1> 0.076 116.9
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.077 175.4
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.078 46.6
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.078 152.5
GaAs (mp-2534) <1 0 0> <0 1 0> 0.080 233.0
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.087 282.5
C (mp-66) <1 1 1> <0 1 1> 0.088 175.4
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.089 233.0
InP (mp-20351) <1 1 0> <1 1 0> 0.089 202.8
LiF (mp-1138) <1 1 1> <0 1 1> 0.090 58.5
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.106 301.9
GaAs (mp-2534) <1 1 0> <0 1 0> 0.109 46.6
Ge (mp-32) <1 1 0> <0 1 0> 0.113 46.6
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.114 301.9
InSb (mp-20012) <1 1 0> <0 1 0> 0.116 186.4
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.117 233.0
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.120 46.6
CdTe (mp-406) <1 1 0> <0 1 0> 0.123 186.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.134 146.9
Ni (mp-23) <1 1 0> <0 1 1> 0.136 175.4
LiF (mp-1138) <1 1 0> <0 1 0> 0.140 46.6
BN (mp-984) <1 1 0> <1 1 1> 0.146 305.1
Mg (mp-153) <1 0 0> <1 0 1> 0.147 181.1
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.150 93.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.152 195.9
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.155 46.6
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.158 326.2
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.165 202.8
WS2 (mp-224) <1 0 1> <1 1 1> 0.166 228.8
C (mp-48) <1 0 1> <1 0 0> 0.177 98.0
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.188 301.9
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.194 93.2
Ga2O3 (mp-886) <1 1 0> <0 1 1> 0.198 292.3
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.200 241.5
C (mp-48) <1 1 1> <0 1 0> 0.211 233.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.211 146.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
371 90 187 0 0 0
90 171 2 0 0 0
187 2 257 0 0 0
0 0 0 67 0 0
0 0 0 0 123 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
5.3 -2.7 -3.8 0 0 0
-2.7 7.2 1.9 0 0 0
-3.8 1.9 6.6 0 0 0
0 0 0 14.9 0 0
0 0 0 0 8.1 0
0 0 0 0 0 21.6
Shear Modulus GV
82 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
126 GPa
Elastic Anisotropy
1.76
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2Ti(SiO3)3 (mp-556719) 0.4842 0.000 4
NaSiSbO5 (mp-14730) 0.4431 0.025 4
LiFe2(PO4)3 (mp-699352) 0.4653 0.101 4
LiNi2(PO4)3 (mp-32337) 0.5148 0.144 4
LiNi2(PO4)3 (mp-32397) 0.4640 0.137 4
NiO2 (mvc-6939) 0.2900 0.446 2
VO2 (mvc-6918) 0.1009 0.099 2
FeO2 (mvc-11999) 0.3206 0.346 2
CrO2 (mvc-11581) 0.1531 0.163 2
VO2 (mp-776137) 0.1735 0.099 2
ZnSeO4 (mp-754358) 0.3556 0.006 3
VFeO4 (mp-850978) 0.1400 0.071 3
VCrO4 (mp-19418) 0.3725 0.001 3
VCoO4 (mp-769665) 0.1232 0.114 3
LiFeF4 (mp-776366) 0.3709 0.104 3
KGaPO4F (mp-9332) 0.6263 0.000 5
K2CoP2WO10 (mp-645301) 0.5526 0.000 5
KCrPO4F (mp-19498) 0.5985 0.000 5
LiMnPO4F (mp-762774) 0.5516 0.054 5
Li2Mn2P2O7F2 (mp-770546) 0.6044 0.098 5
NaLi3Ti2Fe2(PO4)6 (mp-850140) 0.7347 0.011 6
Na2Gd2MgSi4(O6F)2 (mp-557538) 0.6929 0.000 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: V_pv Cr_pv O
Final Energy/Atom
-7.6245 eV
Corrected Energy
-104.5018 eV
-104.5018 eV = -91.4935 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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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)