material

VCl2O

ID:

mp-540793

DOI:

10.17188/1264777


Tags: Vanadium(IV) oxide dichloride

Material Details

Final Magnetic Moment
0.973 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.850 eV

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

Energy Above Hull / Atom
0.093 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
2.73 g/cm3

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

Decomposes To
VCl4 + VO2
Band Gap
1.221 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
Immm [71]
Hall
-I 2 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 ↑ ↓

  • 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]
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.003 184.2
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.004 143.4
CdS (mp-672) <0 0 1> <0 0 1> 0.007 76.9
InP (mp-20351) <1 1 1> <0 0 1> 0.007 307.5
SiC (mp-8062) <1 0 0> <0 1 0> 0.009 230.2
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.010 143.0
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.012 265.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.015 269.1
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.019 230.2
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.019 230.2
C (mp-66) <1 1 1> <1 1 1> 0.020 67.5
ZnO (mp-2133) <1 0 0> <0 1 0> 0.020 138.1
Ni (mp-23) <1 0 0> <0 1 0> 0.023 138.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.024 67.5
GaN (mp-804) <1 1 1> <1 1 1> 0.028 270.0
SiC (mp-11714) <1 1 0> <0 0 1> 0.029 217.8
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.033 238.4
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.037 230.2
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.041 66.3
Ag (mp-124) <1 1 1> <1 1 0> 0.047 265.1
GaN (mp-804) <1 0 0> <0 1 0> 0.048 138.1
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.048 230.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.048 192.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.049 333.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.049 140.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.049 140.9
SiC (mp-11714) <1 0 1> <0 1 0> 0.051 230.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.054 76.9
GaSe (mp-1943) <1 1 0> <0 1 0> 0.056 230.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.057 256.3
KP(HO2)2 (mp-23959) <1 0 1> <0 1 0> 0.057 138.1
C (mp-48) <1 0 1> <0 0 1> 0.059 179.4
Ge (mp-32) <1 1 0> <1 1 0> 0.060 331.4
Mg (mp-153) <1 0 0> <0 1 0> 0.061 138.1
GaSe (mp-1943) <1 0 1> <0 0 1> 0.065 205.0
Mg (mp-153) <1 0 1> <0 1 0> 0.065 230.2
TiO2 (mp-390) <1 0 1> <0 1 0> 0.069 276.3
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.070 239.0
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.074 191.2
Mg (mp-153) <0 0 1> <0 0 1> 0.074 140.9
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.075 135.0
Cu (mp-30) <1 1 1> <1 1 1> 0.083 67.5
PbSe (mp-2201) <1 0 0> <0 1 1> 0.087 191.2
Te2W (mp-22693) <0 0 1> <0 0 1> 0.087 89.7
Au (mp-81) <1 1 1> <1 1 0> 0.090 265.1
AlN (mp-661) <1 1 0> <1 1 1> 0.093 135.0
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.093 198.8
GaSb (mp-1156) <1 0 0> <0 1 1> 0.096 191.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.097 331.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.101 269.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
330 2 8 0 0 0
2 9 3 0 0 0
8 3 83 0 0 0
0 0 0 1 0 0
0 0 0 0 31 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
3 -0.7 -0.2 0 0 0
-0.7 118.1 -4.8 0 0 0
-0.2 -4.8 12.3 0 0 0
0 0 0 1147 0 0
0 0 0 0 32.1 0
0 0 0 0 0 770.5
Shear Modulus GV
34 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
72.36
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
512
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: O Cl V_pv
Final Energy/Atom
-5.3839 eV
Corrected Energy
-23.9199 eV
-23.9199 eV = -21.5356 eV (uncorrected energy) - 1.6820 eV (MP Advanced Correction) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 24380

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)