material

V2HO4

ID:

mp-626503

DOI:

10.17188/1278684


Tags: Vanadium oxide hydroxide (1/1.7/0.3)

Material Details

Final Magnetic Moment
3.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.218 eV

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

Energy Above Hull / Atom
0.058 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
4.15 g/cm3

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

Decomposes To
VHO2 + VO2
Band Gap
0.000 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
Pm [6]
Hall
P 2y
Point Group
m
Crystal System
monoclinic

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]
TeO2 (mp-2125) <1 0 1> <1 0 -1> -1.672 77.5
KCl (mp-23193) <1 1 0> <1 0 -1> -1.622 58.1
MoSe2 (mp-1634) <1 0 1> <1 0 -1> -1.559 213.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> -1.480 158.5
MgO (mp-1265) <1 1 0> <1 0 -1> -1.458 77.5
Ni (mp-23) <1 1 1> <1 0 0> -1.332 43.2
WSe2 (mp-1821) <1 1 0> <1 0 0> -1.154 86.5
MoSe2 (mp-1634) <1 1 1> <1 0 -1> -1.017 271.2
MgO (mp-1265) <1 1 1> <1 0 -1> -0.867 155.0
CdWO4 (mp-19387) <1 0 0> <1 0 -1> -0.854 155.0
GaN (mp-804) <1 0 0> <1 0 -1> -0.831 135.6
MoSe2 (mp-1634) <1 1 0> <1 0 -1> -0.767 271.2
NdGaO3 (mp-3196) <1 0 1> <1 0 0> -0.710 158.5
SiO2 (mp-6930) <0 0 1> <1 0 0> -0.648 43.2
LiGaO2 (mp-5854) <1 1 0> <1 0 -1> -0.640 96.9
CdWO4 (mp-19387) <0 1 1> <1 0 0> -0.622 158.5
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> -0.590 284.5
BN (mp-984) <0 0 1> <1 0 0> -0.561 43.2
Al (mp-134) <1 0 0> <0 0 1> -0.560 81.9
NaCl (mp-22862) <1 0 0> <1 0 0> -0.548 158.5
NaCl (mp-22862) <1 1 1> <1 0 1> -0.547 284.5
ZrO2 (mp-2858) <1 0 -1> <1 0 1> -0.476 142.2
TePb (mp-19717) <1 1 1> <0 0 1> -0.445 218.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> -0.445 115.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> -0.405 81.9
Al (mp-134) <1 1 0> <1 0 0> -0.397 158.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> -0.394 158.5
CdS (mp-672) <1 0 0> <1 0 1> -0.393 142.2
Ge (mp-32) <1 1 0> <1 0 0> -0.383 144.1
GaAs (mp-2534) <1 1 0> <1 0 0> -0.346 144.1
SiO2 (mp-6930) <1 1 1> <1 0 0> -0.343 216.1
PbS (mp-21276) <1 0 0> <0 0 1> -0.332 109.2
YVO4 (mp-19133) <1 1 0> <0 0 1> -0.328 259.4
MgF2 (mp-1249) <1 0 1> <1 0 0> -0.318 158.5
LiF (mp-1138) <1 1 1> <1 0 1> -0.315 203.2
ZnSe (mp-1190) <1 1 0> <1 0 0> -0.313 144.1
GaTe (mp-542812) <1 0 -1> <0 0 1> -0.282 232.1
LiAlO2 (mp-3427) <1 1 0> <1 0 -1> -0.281 232.5
InAs (mp-20305) <1 0 0> <1 0 0> -0.277 302.6
Ga2O3 (mp-886) <1 0 1> <0 0 1> -0.272 136.5
InAs (mp-20305) <1 1 0> <1 0 0> -0.270 216.1
BN (mp-984) <1 0 1> <1 0 0> -0.257 158.5
ZnTe (mp-2176) <1 1 0> <1 0 0> -0.251 216.1
LiNbO3 (mp-3731) <0 0 1> <1 0 1> -0.246 182.9
ZnTe (mp-2176) <1 0 0> <1 0 0> -0.238 302.6
LiTaO3 (mp-3666) <0 0 1> <1 0 1> -0.236 182.9
MoS2 (mp-1434) <1 1 1> <0 0 1> -0.212 232.1
GaTe (mp-542812) <0 0 1> <0 0 1> -0.197 232.1
TiO2 (mp-2657) <0 0 1> <0 0 1> -0.181 109.2
MoS2 (mp-1434) <1 1 0> <0 0 1> -0.173 232.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
224 378 74 0 37 0
378 -284 168 0 -161 0
74 168 218 0 -10 0
0 0 0 67 0 19
37 -161 -10 0 134 0
0 0 0 19 0 77
Compliance Tensor Sij (10-12Pa-1)
2.4 1.5 -1.9 0 1 0
1.5 -0.8 0 0 -1.3 0
-1.9 0 5.3 0 1 0
0 0 0 16.2 0 -4
1 -1.3 1 0 5.7 0
0 0 0 -4 0 14
Shear Modulus GV
25 GPa
Bulk Modulus KV
155 GPa
Shear Modulus GR
110 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
160 GPa
Elastic Anisotropy
-3.93
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
40
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv H O
Final Energy/Atom
-7.2126 eV
Corrected Energy
-56.6616 eV
-56.6616 eV = -50.4884 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 38054

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)