Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.734 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVPO4F + Li3PO4 + V2O3 + V4P3 + LiF |
Band Gap3.246 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) | <0 0 1> | <0 0 1> | 176.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 -1> | 214.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 160.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 178.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 160.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 308.9 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 198.5 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 231.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 308.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 235.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 -1> | 277.9 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 238.5 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 167.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 176.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 154.4 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 79.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 193.0 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 267.6 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 0> | 147.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 167.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 160.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 178.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 235.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 264.4 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 223.8 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 154.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 270.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 193.3 |
GaN (mp-804) | <1 0 0> | <1 -1 1> | 171.7 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 214.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 116.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 154.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 277.9 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 270.2 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 270.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 357.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 79.4 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 1> | 171.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 193.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 270.2 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 294.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 146.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 205.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 323.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 270.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 235.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 158.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 178.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 158.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 178.9 |
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) |
|||||
---|---|---|---|---|---|
-0.12787 | -0.35791 | -0.10921 | 0.05701 | -0.03093 | -0.01461 |
0.02006 | -0.22415 | -0.03362 | -0.11971 | -0.03376 | 0.25832 |
-0.29003 | -0.26260 | -0.08095 | 0.02656 | -0.07178 | 0.11333 |
Piezoelectric Modulus ‖eij‖max0.60400 C/m2 |
Crystallographic Direction vmax |
---|
-2.00000 |
1.00000 |
-2.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.81 | 0.00 | 0.01 |
0.00 | 2.82 | 0.01 |
0.01 | 0.01 | 2.68 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.88 | 0.22 | 0.83 |
0.22 | 8.16 | -0.26 |
0.83 | -0.26 | 8.03 |
Polycrystalline dielectric constant
εpoly∞
2.77
|
Polycrystalline dielectric constant
εpoly
8.02
|
Refractive Index n1.66 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Yb2FeS4 (mp-676013) | 0.6249 | 0.524 | 3 |
Fe4P2O9 (mp-637226) | 0.5704 | 0.391 | 3 |
Mn4P2O9 (mp-770499) | 0.6174 | 0.015 | 3 |
Na5AsO5 (mp-17816) | 0.5740 | 0.003 | 3 |
Ni4P2O9 (mp-771899) | 0.5780 | 0.037 | 3 |
Ca2AlSnO5 (mvc-5761) | 0.5706 | 0.146 | 4 |
Li5VP2O9 (mp-645938) | 0.5929 | 0.067 | 4 |
Li3Mo(PO4)2 (mp-32048) | 0.5713 | 0.030 | 4 |
Li3Ni(PO4)2 (mp-32398) | 0.5498 | 0.079 | 4 |
Li3V2(SiO5)2 (mp-25644) | 0.5650 | 0.064 | 4 |
Li2CoPO4F (mp-25488) | 0.2620 | 0.054 | 5 |
Li2MnPO4F (mp-25562) | 0.1464 | 0.045 | 5 |
Li2FePO4F (mp-25688) | 0.1759 | 0.040 | 5 |
Li2NiPO4F (mp-25605) | 0.1670 | 0.030 | 5 |
Li2TiPO4F (mp-25401) | 0.4511 | 0.322 | 5 |
Li3VCrP2(HO5)2 (mp-767626) | 0.6627 | 0.068 | 6 |
Li2MnVP2(HO5)2 (mp-849445) | 0.6742 | 0.015 | 6 |
Li3MnVP2(O4F)2 (mp-763904) | 0.5262 | 0.034 | 6 |
Li3VCrP2(O4F)2 (mp-766992) | 0.5656 | 0.027 | 6 |
Li3VFeP2(HO5)2 (mp-765312) | 0.6770 | 0.139 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O F |
Final Energy/Atom-6.6274 eV |
Corrected Energy-256.5510 eV
-256.5510 eV = -238.5864 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7280 eV (MP Advanced 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)