Final Magnetic Moment4.007 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.811 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 eVThe 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. |
Density3.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV4(OF3)3 + V2O5 + VO2 + Li2VF6 |
Band Gap1.436 eVIn 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. |
Hermann MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 230.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 170.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 195.3 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 324.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 138.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 138.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 170.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 344.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 324.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 219.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 219.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 138.2 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 -1> | 237.9 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 -1> | 237.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 293.0 |
KCl (mp-23193) | <1 1 0> | <1 -1 0> | 228.4 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 138.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 92.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 170.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 268.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 268.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 222.9 |
InAs (mp-20305) | <1 1 0> | <1 -1 0> | 228.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 276.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 341.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 312.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 284.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 267.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 317.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 195.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 293.0 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 231.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 244.1 |
Te2Mo (mp-602) | <1 0 0> | <1 -1 0> | 228.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 277.7 |
Ag (mp-124) | <1 0 0> | <1 -1 1> | 241.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 267.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 138.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 244.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 170.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 170.9 |
BN (mp-984) | <1 0 1> | <0 1 -1> | 219.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 133.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 268.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 46.3 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 0> | 133.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 284.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 230.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 276.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 231.4 |
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.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.26602 | -0.16200 | 0.23049 | 0.14807 | 0.12765 | 0.10400 |
0.11377 | 0.74005 | 0.26318 | -0.34979 | 0.06144 | 0.29519 |
0.40819 | -0.28499 | 0.27620 | 0.23902 | 0.21455 | -0.08349 |
Piezoelectric Modulus ‖eij‖max0.96640 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-0.00000 |
-6.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.07 | 0.42 | 0.83 |
0.42 | 4.24 | 0.93 |
0.83 | 0.93 | 5.50 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.13 | 1.60 | 3.66 |
1.60 | 14.92 | 5.21 |
3.66 | 5.21 | 19.36 |
Polycrystalline dielectric constant
εpoly∞
4.60
|
Polycrystalline dielectric constant
εpoly
15.80
|
Refractive Index n2.14 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4VO12 (mp-767656) | 0.3259 | 0.051 | 3 |
V7(WO5)6 (mp-774948) | 0.4457 | 0.098 | 3 |
Mn5OF11 (mp-767182) | 0.3777 | 0.056 | 3 |
Ti7(WO5)6 (mp-853224) | 0.4478 | 0.068 | 3 |
Zn(MoO3)2 (mvc-2162) | 0.4922 | 0.201 | 3 |
LiV4O5F7 (mp-776708) | 0.1962 | 0.042 | 4 |
LiV4O5F7 (mp-777719) | 0.2836 | 0.156 | 4 |
LiV4O5F7 (mp-776893) | 0.2184 | 0.049 | 4 |
LiV4O5F7 (mp-782711) | 0.2858 | 0.041 | 4 |
LiV4O5F7 (mp-782707) | 0.2388 | 0.094 | 4 |
Nb2O5 (mp-604) | 0.6882 | 0.017 | 2 |
Bi2O5 (mvc-4554) | 0.6612 | 0.224 | 2 |
V5O12 (mp-777580) | 0.5777 | 0.071 | 2 |
Ta2O5 (mp-10390) | 0.5322 | 0.014 | 2 |
Sb3O7 (mvc-9074) | 0.5996 | 0.112 | 2 |
LiNbTe2WO12 (mp-764339) | 0.5135 | 0.022 | 5 |
LiNbTe2WO12 (mp-770746) | 0.6077 | 0.025 | 5 |
LiSbTe2WO12 (mp-769943) | 0.6355 | 0.039 | 5 |
LiVTe2WO12 (mp-770705) | 0.4903 | 0.064 | 5 |
LiVTe(WO6)2 (mp-765616) | 0.4743 | 0.048 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O F |
Final Energy/Atom-6.4987 eV |
Corrected Energy-120.7167 eV
-120.7167 eV = -110.4773 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 3.5114 eV (MP Anion Correction)
|
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)