Final Magnetic Moment1.035 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-2.870 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 241.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 241.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 160.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 260.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 201.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.3 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 1> | 111.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 260.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.3 |
KCl (mp-23193) | <1 1 0> | <1 -1 1> | 111.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 160.7 |
InAs (mp-20305) | <1 1 0> | <1 -1 1> | 111.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 201.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 201.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 201.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 177.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 269.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 241.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 269.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 269.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 -1> | 282.1 |
Ag (mp-124) | <1 1 0> | <1 -1 1> | 223.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 201.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 67.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 201.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 201.8 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 211.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 67.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 241.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 -1 1> | 223.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 -1 -1> | 241.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 201.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 80.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 201.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 201.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 241.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 160.7 |
TeO2 (mp-2125) | <1 0 0> | <1 -1 1> | 223.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 241.0 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 241.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 80.3 |
TiO2 (mp-2657) | <1 1 0> | <1 -1 0> | 211.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 201.8 |
SiC (mp-11714) | <1 0 1> | <1 -1 1> | 223.2 |
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 |
---|---|---|---|
Zr2(PO4)3 (mp-774561) | 0.1092 | 0.012 | 3 |
Fe2(PO4)3 (mp-540329) | 0.1369 | 0.090 | 3 |
Ti2(PO4)3 (mp-774537) | 0.1583 | 0.011 | 3 |
Ho2(SeO4)3 (mp-771136) | 0.1460 | 0.000 | 3 |
NbFe3(PO4)6 (mp-775868) | 0.0992 | 0.059 | 4 |
TiP6(WO8)3 (mp-772373) | 0.1077 | 0.025 | 4 |
TiFe3(PO4)6 (mp-775272) | 0.0908 | 0.074 | 4 |
TiNb3(PO4)6 (mp-774535) | 0.1005 | 0.000 | 4 |
Nb3V(PO4)6 (mp-853177) | 0.1162 | 0.000 | 4 |
Cr5O12 (mp-773920) | 0.3540 | 0.000 | 2 |
Mo4O11 (mp-622101) | 0.6336 | 0.017 | 2 |
Nb2O5 (mp-776896) | 0.6857 | 0.098 | 2 |
Mo4O11 (mp-565865) | 0.6484 | 0.007 | 2 |
V5O12 (mp-778252) | 0.4331 | 0.010 | 2 |
VCrP2(O4F)2 (mp-765139) | 0.4795 | 0.042 | 5 |
CaTi2Fe2(PO4)6 (mvc-11942) | 0.4857 | 0.033 | 5 |
CsZr2Al(PO4)4 (mp-1019720) | 0.5017 | 0.000 | 5 |
MnVP2(O4F)2 (mp-777435) | 0.5045 | 0.008 | 5 |
VFeP2(O4F)2 (mp-778349) | 0.4896 | 0.039 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.6874 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.5956 | 0.000 | 6 |
NaLiTiAl(PO4)3 (mp-776520) | 0.7369 | 0.024 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.6677 | 0.012 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6704 | 0.014 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv P O |
Final Energy/Atom-7.9980 eV |
Corrected Energy-288.7861 eV
-288.7861 eV = -271.9311 eV (uncorrected energy) - 16.8550 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)