Final Magnetic Moment3.000 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-2.520 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density5.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3(WO6)2 + LiF + W |
Band Gap3.110 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 [2] |
Hall-P 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 1 -1> | 197.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 168.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 77.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 206.8 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 277.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 269.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 188.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 165.6 |
GaN (mp-804) | <1 1 0> | <1 -1 0> | 148.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 251.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 177.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 246.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 206.8 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 296.3 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 287.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 188.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 308.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 -1> | 283.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 188.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 205.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 188.8 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 205.6 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 224.3 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 277.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 205.6 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 251.8 |
TePb (mp-19717) | <1 0 0> | <1 -1 0> | 296.3 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 -1> | 226.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 165.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 -1> | 287.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 231.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 316.5 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 269.8 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 206.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 206.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 165.6 |
BN (mp-984) | <0 0 1> | <1 1 0> | 125.9 |
BN (mp-984) | <1 0 0> | <1 1 0> | 188.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 265.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 308.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 236.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 125.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 314.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 164.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 287.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 118.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 -1> | 224.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 -1 -1> | 226.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 118.0 |
GaN (mp-804) | <1 0 0> | <1 -1 1> | 116.9 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr2PO5 (mp-770913) | 0.6336 | 0.049 | 3 |
Ni7(PO4)6 (mp-771985) | 0.6000 | 0.058 | 3 |
Fe7(PO4)6 (mp-542523) | 0.6566 | 0.336 | 3 |
V7(PO4)6 (mp-769607) | 0.6049 | 0.020 | 3 |
Cr7(PO4)6 (mp-505154) | 0.6125 | 0.002 | 3 |
LiPWO5 (mp-763520) | 0.5080 | 0.035 | 4 |
Li3Ni2(PO4)3 (mp-504271) | 0.5410 | 0.065 | 4 |
Li3Sn3(PO4)4 (mp-758156) | 0.5701 | 0.071 | 4 |
LiNbPO5 (mp-757734) | 0.5222 | 0.084 | 4 |
LiMoPO5 (mp-540137) | 0.3119 | 0.003 | 4 |
LiCrPO4F (mp-25501) | 0.4471 | 0.000 | 5 |
LiFePO4F (mp-25515) | 0.4023 | 0.000 | 5 |
LiMnPO4F (mp-25552) | 0.4305 | 0.000 | 5 |
LiVPO4F (mp-25619) | 0.3914 | 0.000 | 5 |
LiTiPO4F (mp-25420) | 0.3439 | 0.071 | 5 |
Li2VFeP2(O4F)2 (mp-764581) | 0.3759 | 0.138 | 6 |
Li2MnVP2(O4F)2 (mp-776788) | 0.3870 | 0.185 | 6 |
Li2MnVP2(O4F)2 (mp-777197) | 0.3627 | 0.200 | 6 |
Li2MnVP2(O4F)2 (mp-792971) | 0.3786 | 0.163 | 6 |
Li2MnVP2(O4F)2 (mp-777203) | 0.3564 | 0.101 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv P W_pv O F |
Final Energy/Atom-6.8115 eV |
Corrected Energy-123.3038 eV
-123.3038 eV = -108.9835 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
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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)