material

CsVO3

ID:

mp-540778

DOI:

10.17188/1264768


Tags: Cesium catena-vanadate High pressure experimental phase

Material Details

Final Magnetic Moment
-0.134 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
-2.435 eV

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

Energy Above Hull / Atom
0.000 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
3.71 g/cm3

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

Decomposes To
Stable
Band Gap
3.109 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
Pbcm [57]
Hall
-P 2c 2b
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:
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) <1 0 0> <1 1 0> 204.3
AlN (mp-661) <1 0 1> <0 0 1> 231.8
AlN (mp-661) <1 1 0> <1 0 0> 296.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 132.5
AlN (mp-661) <0 0 1> <0 0 1> 231.8
GaAs (mp-2534) <1 0 0> <0 0 1> 33.1
GaN (mp-804) <0 0 1> <0 0 1> 231.8
GaN (mp-804) <1 0 0> <0 1 1> 233.4
GaN (mp-804) <1 0 1> <0 0 1> 132.5
GaN (mp-804) <1 1 0> <0 1 0> 211.2
AlN (mp-661) <1 1 1> <0 0 1> 198.7
CeO2 (mp-20194) <1 0 0> <0 1 0> 211.2
GaAs (mp-2534) <1 1 0> <0 1 0> 140.8
BaF2 (mp-1029) <1 1 0> <1 0 0> 222.1
SiO2 (mp-6930) <1 0 0> <0 1 0> 140.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> 33.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 132.5
InAs (mp-20305) <1 1 0> <1 0 0> 222.1
GaN (mp-804) <1 1 1> <0 1 1> 155.6
SiO2 (mp-6930) <1 1 0> <0 0 1> 99.4
KCl (mp-23193) <1 1 0> <1 0 0> 222.1
DyScO3 (mp-31120) <0 1 0> <0 0 1> 132.5
DyScO3 (mp-31120) <0 1 1> <0 0 1> 165.6
DyScO3 (mp-31120) <1 0 1> <0 0 1> 165.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 33.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 66.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 165.6
CdS (mp-672) <0 0 1> <0 0 1> 331.2
CdS (mp-672) <1 0 0> <0 1 1> 233.4
LiF (mp-1138) <1 1 1> <0 0 1> 165.6
DyScO3 (mp-31120) <1 1 0> <0 1 1> 311.3
ZnSe (mp-1190) <1 1 0> <0 1 0> 140.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 331.2
Te2W (mp-22693) <0 0 1> <1 0 0> 222.1
Te2W (mp-22693) <0 1 0> <0 1 0> 211.2
Te2W (mp-22693) <0 1 1> <0 1 1> 233.4
LiF (mp-1138) <1 0 0> <0 0 1> 33.1
LiF (mp-1138) <1 1 0> <0 1 0> 70.4
Ag (mp-124) <1 0 0> <1 0 1> 243.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 222.1
Ag (mp-124) <1 1 0> <1 0 0> 74.0
Ag (mp-124) <1 1 1> <1 0 1> 243.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 264.9
GaSe (mp-1943) <0 0 1> <0 0 1> 264.9
BN (mp-984) <0 0 1> <0 0 1> 264.9
BN (mp-984) <1 0 0> <1 1 1> 214.8
BN (mp-984) <1 0 1> <0 0 1> 165.6
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 243.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 331.2
Al (mp-134) <1 0 0> <0 0 1> 331.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 15 14 0 0 0
15 26 9 -0 0 0
14 9 25 -0 0 0
0 -0 -0 6 0 0
0 0 0 0 7 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
18.4 -8.3 -7.3 0 0 0
-8.3 47.3 -12.6 0 0 0
-7.3 -12.6 49 0 0 0
0 0 0 176.6 0 0
0 0 0 0 142.9 0
0 0 0 0 0 62
Shear Modulus GV
11 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
1.59
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YSO4F (mp-17769) 0.7364 0.007 4
GdSO4F (mp-16801) 0.7257 0.000 4
NpPO4F (mp-18560) 0.7158 0.000 4
CrO3 (mp-772550) 0.7194 0.047 2
CrO3 (mp-779941) 0.6987 0.064 2
EuSO4 (mp-616175) 0.7122 0.000 3
ReHgO4 (mp-616597) 0.6832 0.000 3
CsBeF3 (mp-12262) 0.6685 0.000 3
KVO3 (mp-18815) 0.6506 0.000 3
RbVO3 (mp-19031) 0.4166 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Cs_sv V_pv O
Final Energy/Atom
-6.6283 eV
Corrected Energy
-147.7216 eV
-147.7216 eV = -132.5661 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
  • 1489
Submitted by
User remarks:
  • Cesium catena-vanadate
  • High pressure experimental phase

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)