Final Magnetic Moment1.008 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-2.493 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.101 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. |
Density4.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3(WO6)2 + Li3PO4 + W |
Band Gap3.979 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 225.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 257.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 225.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 117.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 281.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 354.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 289.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 321.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 297.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 289.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 289.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 198.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 281.5 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 122.2 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 117.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 321.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 321.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 225.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 289.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 93.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 289.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 187.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 289.7 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 117.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 225.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 244.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 225.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 198.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 289.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 257.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 289.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 244.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 225.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 235.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 198.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 321.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 354.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 321.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 354.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 257.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 257.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 225.3 |
Al (mp-134) | <1 0 0> | <1 1 -1> | 244.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 225.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 193.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 99.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 -1> | 244.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 235.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 257.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 93.8 |
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 |
---|---|---|---|
Co3(PO4)2 (mp-651271) | 0.4977 | 0.016 | 3 |
Fe4P2O9 (mp-637226) | 0.4022 | 0.391 | 3 |
Mn4P2O9 (mp-770499) | 0.4157 | 0.015 | 3 |
Ca2SiO4 (mp-758006) | 0.4518 | 0.058 | 3 |
Ni4P2O9 (mp-771899) | 0.4074 | 0.037 | 3 |
Li3Ti(PO4)2 (mp-758151) | 0.2585 | 0.070 | 4 |
Li3Fe(PO4)2 (mp-31882) | 0.2512 | 0.032 | 4 |
Li3Mo(PO4)2 (mp-32048) | 0.2400 | 0.030 | 4 |
Li3Cr(PO4)2 (mp-694723) | 0.2299 | 0.093 | 4 |
Li3V(PO4)2 (mp-540344) | 0.2526 | 0.057 | 4 |
Al2O3 (mp-2254) | 0.7343 | 0.017 | 2 |
Li7Mn7P6(O8F)3 (mp-763896) | 0.3673 | 0.022 | 5 |
Li7V7P6(O8F)3 (mp-763895) | 0.3725 | 0.131 | 5 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.3608 | 0.219 | 5 |
Li5CrP2(O4F)2 (mp-770679) | 0.4397 | 0.037 | 5 |
Li7Cr7P6(O8F)3 (mp-763893) | 0.4256 | 0.510 | 5 |
Li2VCrP2(HO5)2 (mp-765065) | 0.6684 | 0.113 | 6 |
Li2VCrP2(HO5)2 (mp-767127) | 0.6585 | 0.050 | 6 |
Li2VCrP2(HO5)2 (mp-767007) | 0.6691 | 0.048 | 6 |
Li3MnVP2(O4F)2 (mp-763904) | 0.6029 | 0.034 | 6 |
Li3VCrP2(O4F)2 (mp-766992) | 0.5722 | 0.027 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv P W_pv O |
Final Energy/Atom-6.7158 eV |
Corrected Energy-415.9646 eV
-415.9646 eV = -376.0873 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 17.4040 eV (MP Advanced 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)