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 OrderingNM |
Formation Energy / Atom-2.597 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density2.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV(PO3)3 |
Band Gap2.314 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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%)
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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] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 145.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 105.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 290.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 230.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 230.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 218.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 218.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 155.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 290.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.3 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 105.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 230.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 230.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 211.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 290.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 232.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 290.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 218.0 |
BN (mp-984) | <1 0 1> | <1 1 1> | 262.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 230.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 230.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 72.7 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 106.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 72.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 218.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 145.3 |
Al (mp-134) | <1 1 0> | <0 1 1> | 211.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 211.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 232.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 290.7 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 211.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 72.7 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 211.7 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 290.7 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 153.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 218.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 232.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 106.3 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 290.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 218.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 290.7 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 218.5 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 106.3 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 153.9 |
C (mp-48) | <0 0 1> | <0 1 1> | 105.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 72.7 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 0> | 218.5 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 105.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 307.8 |
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 |
---|---|---|---|
Ni(PO3)3 (mp-767813) | 0.1515 | 0.025 | 3 |
Cr(PO3)3 (mp-31738) | 0.1416 | 0.052 | 3 |
Ni(PO3)3 (mp-850474) | 0.2987 | 0.014 | 3 |
Sn(PO3)3 (mp-765595) | 0.2657 | 0.072 | 3 |
Cu(PO3)3 (mp-540496) | 0.1265 | 0.012 | 3 |
LiP4WO12 (mp-763455) | 0.3298 | 0.017 | 4 |
LiCr(PO3)4 (mp-540423) | 0.3015 | 0.041 | 4 |
LiFe(PO3)4 (mp-31784) | 0.3062 | 0.039 | 4 |
LiNb(PO3)4 (mp-757816) | 0.3246 | 0.118 | 4 |
LiV(PO3)4 (mp-32507) | 0.3262 | 0.049 | 4 |
Nb2O5 (mp-776896) | 0.7411 | 0.059 | 2 |
As2O5 (mp-555434) | 0.6705 | 0.004 | 2 |
As2O5 (mp-1788) | 0.6587 | 0.000 | 2 |
MgCr3Se2(SO6)4 (mp-769544) | 0.5873 | 0.126 | 5 |
MnVP2(O4F)2 (mp-777435) | 0.6943 | 0.002 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.5867 | 0.180 | 5 |
Cs3Mg3In(PO3)12 (mp-720658) | 0.5876 | 0.006 | 5 |
SbPH4(O2F3)2 (mp-973330) | 0.6586 | 0.000 | 5 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6347 | 0.030 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6422 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.7020 | 0.000 | 6 |
CsFeBP2HO9 (mp-761395) | 0.6965 | 0.118 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv P O |
Final Energy/Atom-7.3548 eV |
Corrected Energy-414.4589 eV
-414.4589 eV = -382.4485 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 6.7280 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)