Final Magnetic Moment1.000 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-2.521 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density3.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPWO5 + LiPO3 |
Band Gap3.412 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 138.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 327.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 262.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 253.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 196.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 196.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 327.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 327.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 265.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 106.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 327.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 318.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 212.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 196.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 106.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 212.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 327.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 327.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 262.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 318.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 265.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 327.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 262.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 178.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 196.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 318.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 265.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 262.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 262.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 196.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 196.5 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 318.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 262.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 65.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 196.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 262.0 |
BN (mp-984) | <1 1 1> | <0 1 1> | 168.7 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 318.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 327.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 327.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 65.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 131.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 138.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 327.5 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 318.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 327.5 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 212.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 262.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 196.5 |
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 |
---|---|---|---|
FeP4O11 (mp-746730) | 0.4435 | 0.137 | 3 |
Ni(PO3)3 (mp-767813) | 0.4539 | 0.070 | 3 |
NiP4O11 (mp-764190) | 0.4470 | 0.010 | 3 |
ZnP4O11 (mp-774868) | 0.4280 | 0.006 | 3 |
CrP4O11 (mp-772704) | 0.4325 | 0.039 | 3 |
LiP2WO8 (mp-762199) | 0.4001 | 0.062 | 4 |
LiNi(PO3)4 (mp-868321) | 0.3406 | 0.066 | 4 |
LiMn(PO3)4 (mp-31937) | 0.3504 | 0.034 | 4 |
LiSn(PO3)4 (mp-757616) | 0.4165 | 0.078 | 4 |
LiMo(PO4)2 (mp-704954) | 0.3191 | 0.038 | 4 |
LiMnP2HO7 (mp-773554) | 0.5919 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-764383) | 0.6014 | 0.039 | 5 |
NaCoP2HO7 (mp-40668) | 0.6120 | 0.001 | 5 |
LiFeP2HO7 (mp-781683) | 0.6130 | 0.020 | 5 |
NaZnFe2(PO4)3 (mp-566178) | 0.6048 | 0.007 | 5 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.7334 | 0.030 | 6 |
RbScBP2HO9 (mp-23809) | 0.7209 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6280 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.7186 | 0.000 | 6 |
CsFeBP2HO9 (mp-761395) | 0.7381 | 0.000 | 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-7.1300 eV |
Corrected Energy-382.1168 eV
-382.1168 eV = -342.2396 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)