material

VClO

ID:

mp-23061


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
-2.188 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
3.03 g/cm3

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

Decomposes To
Stable
Band Gap
2.034 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
Pmmn [59]
Hall
P 2 2ab 1ab
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]
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.001 94.9
LiF (mp-1138) <1 1 0> <1 0 0> 0.001 94.9
BN (mp-984) <1 0 0> <1 0 1> 0.004 136.8
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.005 84.2
GaTe (mp-542812) <1 0 1> <0 1 0> 0.005 194.3
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.005 252.5
Ge (mp-32) <1 1 0> <1 0 0> 0.006 94.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.006 158.1
KP(HO2)2 (mp-23959) <0 1 0> <0 1 0> 0.007 305.3
AlN (mp-661) <1 0 0> <0 1 0> 0.008 111.0
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.010 316.3
C (mp-48) <1 1 0> <0 1 0> 0.010 166.5
SiC (mp-8062) <1 0 0> <0 1 0> 0.011 194.3
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 0.012 305.3
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.013 194.3
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.013 208.1
C (mp-48) <1 1 1> <0 1 0> 0.014 166.5
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.014 126.5
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.014 194.3
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.015 347.9
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.015 94.9
Si (mp-149) <1 1 0> <1 0 0> 0.016 126.5
KCl (mp-23193) <1 1 0> <1 0 1> 0.018 171.0
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.018 284.7
GaAs (mp-2534) <1 1 0> <1 0 0> 0.019 94.9
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.020 307.8
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.021 138.8
InP (mp-20351) <1 0 0> <0 1 0> 0.021 138.8
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.021 176.2
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.022 176.2
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.023 94.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.023 84.2
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.023 138.8
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.025 222.1
InSb (mp-20012) <1 1 0> <1 0 1> 0.027 307.8
C (mp-48) <0 0 1> <0 1 0> 0.027 194.3
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.030 205.2
CdTe (mp-406) <1 1 0> <1 0 1> 0.031 307.8
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.031 94.9
GaN (mp-804) <0 0 1> <1 0 0> 0.032 158.1
Si (mp-149) <1 0 0> <1 0 1> 0.033 205.2
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.033 168.3
Al (mp-134) <1 0 0> <1 1 1> 0.038 176.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.041 158.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.041 158.1
SiC (mp-7631) <1 0 0> <0 0 1> 0.041 234.1
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.041 94.9
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.042 42.1
Ni (mp-23) <1 1 0> <1 0 0> 0.045 189.8
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.047 94.9
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.

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.06 0.00 0.00
0.00 3.04 0.00
0.00 0.00 4.45
Dielectric Tensor εij (total)
9.59 0.00 0.00
0.00 3.61 0.00
0.00 0.00 8.75
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.85
Polycrystalline dielectric constant εpoly
(total)
7.32
Refractive Index n
1.96
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InClO (mp-27702) 0.0786 0.000 3
InBrO (mp-27703) 0.2507 0.000 3
AlClO (mp-27863) 0.3042 0.000 3
TmClO (mp-754113) 0.2908 0.035 3
FeClO (mp-552787) 0.2664 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

Structure Optimization

Run Type
GGA+U
Energy Cutoff
700 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv Cl O
Final Energy/Atom
-6.4879 eV
Corrected Energy
-87.3921 eV
-87.3921 eV = -77.8549 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1981
  • 27011
Submitted by
User remarks:
  • Vanadium(III) oxide chloride

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)