material

CaVO3

ID:

mp-25150

DOI:

10.17188/1200530


Tags: Calcium vanadate High pressure experimental phase Calcium vanadate(IV) Calcium vanadium(IV) oxide

Material Details

Final Magnetic Moment
4.000 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
-2.935 eV

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

Energy Above Hull / Atom
0.002 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
4.10 g/cm3

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

Decomposes To
CaVO3
Band Gap
0.530 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
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%)

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

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
276 98 122 0 0 0
98 226 113 0 0 0
122 113 280 0 0 0
0 0 0 71 0 0
0 0 0 0 98 0
0 0 0 0 0 91
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.3 -1.6 0 0 0
-1.3 5.9 -1.8 0 0 0
-1.6 -1.8 5 0 0 0
0 0 0 14.1 0 0
0 0 0 0 10.2 0
0 0 0 0 0 11
Shear Modulus GV
82 GPa
Bulk Modulus KV
161 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
158 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
160 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaPr(FeO3)2 (mvc-9650) 0.2136 0.000 4
Ca2CrWO6 (mvc-5054) 0.2093 0.016 4
Ca2TiWO6 (mvc-5090) 0.2175 0.064 4
CaPrV2O6 (mvc-9618) 0.2118 0.000 4
Sr2UFeO6 (mp-566298) 0.2265 0.008 4
Pb3O4 (mp-636813) 0.5998 0.037 2
CrTe3 (mp-540922) 0.7341 0.014 2
Cr2Te3 (mp-2750) 0.7394 0.000 2
Pb2O3 (mp-20078) 0.7057 0.010 2
Cr5S8 (mp-849084) 0.7264 0.000 2
CaVO3 (mvc-13158) 0.1567 0.000 3
CaCrO3 (mvc-11968) 0.1420 0.055 3
CaNiO3 (mvc-3998) 0.1636 0.120 3
CaCoO3 (mvc-3994) 0.1253 0.067 3
CaCrO3 (mp-24909) 0.0938 0.055 3
CaLaCrCuO6 (mvc-10031) 0.2155 0.120 5
CaLaTiMnO6 (mvc-16554) 0.1906 0.025 5
CaLaTiMnO6 (mp-40866) 0.1947 0.026 5
Yb3Ca5Ti5Mn3O24 (mp-698722) 0.2179 0.006 5
CaNdTiMnO6 (mp-41742) 0.2013 0.024 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: O Ca_sv V_pv
Final Energy/Atom
-7.3600 eV
Corrected Energy
-162.3548 eV
-162.3548 eV = -147.1993 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 6.7280 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 237336
  • 81056
Submitted by
User remarks:
  • High pressure experimental phase
  • 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)