material

CaVO3

ID:

mp-22608


Tags: Calcium vanadate(IV) Calcium vanadium(IV) oxide Calcium vanadate

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
AFM
Formation Energy / Atom
-2.943 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
4.09 g/cm3

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

Decomposes To
CaV2O4 + Ca3V2O8
Band Gap
0.433 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 81056 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Plane
* Semimetal
Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.001 253.0
Al (mp-134) <1 1 0> <1 0 0> 0.006 253.0
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.017 328.8
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.022 205.9
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.024 164.7
Si (mp-149) <1 1 1> <0 1 0> 0.026 205.9
MgO (mp-1265) <1 0 0> <1 1 0> 0.026 235.8
ZnO (mp-2133) <1 0 0> <0 0 1> 0.028 87.5
SiC (mp-7631) <1 0 0> <1 1 0> 0.033 235.8
GaN (mp-804) <1 0 1> <0 1 0> 0.055 288.3
Mg (mp-153) <0 0 1> <0 0 1> 0.069 87.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.075 320.9
LaAlO3 (mp-2920) <1 1 1> <0 1 1> 0.081 252.4
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.085 263.1
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.094 51.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.095 126.5
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.099 294.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.102 87.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.102 87.5
C (mp-48) <1 1 0> <0 1 0> 0.110 164.7
MoS2 (mp-1434) <1 1 0> <0 0 1> 0.111 116.7
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.112 252.4
PbSe (mp-2201) <1 1 0> <0 1 0> 0.113 164.7
GaSb (mp-1156) <1 1 0> <0 1 0> 0.116 164.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.121 87.5
CdSe (mp-2691) <1 1 0> <0 1 0> 0.123 164.7
MoS2 (mp-1434) <1 0 0> <0 1 1> 0.126 201.9
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.127 197.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.147 145.9
SiC (mp-11714) <1 1 0> <0 1 0> 0.154 164.7
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.156 50.5
CdTe (mp-406) <1 1 1> <0 1 1> 0.160 151.4
C (mp-48) <0 0 1> <0 1 1> 0.160 100.9
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.161 329.5
InSb (mp-20012) <1 1 0> <1 0 0> 0.162 126.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.163 262.6
SiC (mp-7631) <1 1 0> <0 1 0> 0.163 82.4
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.167 164.7
SiC (mp-7631) <1 0 1> <1 1 0> 0.167 235.8
CdS (mp-672) <1 0 0> <1 0 1> 0.168 256.4
Al (mp-134) <1 0 0> <0 0 1> 0.169 262.6
TiO2 (mp-390) <1 1 1> <0 0 1> 0.169 320.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.169 262.6
InSb (mp-20012) <1 1 1> <0 1 1> 0.172 151.4
GaP (mp-2490) <1 1 0> <1 0 0> 0.175 42.2
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.175 205.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.176 29.2
SiC (mp-8062) <1 1 0> <0 1 0> 0.179 82.4
AlN (mp-661) <0 0 1> <0 1 1> 0.184 50.5
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.187 329.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaNiO3 (mvc-3998) 0.1448 0.133 3
CaCoO3 (mvc-3994) 0.1263 0.023 3
CaCrO3 (mp-24909) 0.1179 0.056 3
CaCrO3 (mvc-11968) 0.1219 0.056 3
EuMnO3 (mp-25667) 0.1583 0.000 3
CaNdMn2O6 (mp-743266) 0.1900 0.008 4
CaPrTi2O6 (mvc-9241) 0.1809 0.000 4
CaPrCr2O6 (mvc-9616) 0.1660 0.022 4
CaPrV2O6 (mvc-9618) 0.1935 0.069 4
CaPr(FeO3)2 (mvc-9650) 0.1596 0.154 4
Pb3O4 (mp-636813) 0.6908 0.038 2
SrLaNiRuO6 (mp-694873) 0.2184 0.136 5
Ca5Yb3Ti5Mn3O24 (mp-698722) 0.1780 0.008 5
CaLaCrCuO6 (mvc-10031) 0.2002 0.235 5
CaLaFeMoO6 (mvc-9015) 0.2115 0.202 5
CaLaVCrO6 (mvc-9975) 0.2019 0.009 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Ca_sv V_pv O
Final Energy/Atom
-7.3708 eV
Corrected Energy
-162.4604 eV
Uncorrected energy = -147.4164 eV Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV Corrected energy = -162.4604 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 88978
  • 237336
  • 81056
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User remarks:
  • Calcium vanadate(IV)

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)