Final Magnetic Moment1.174 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-1.879 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.404 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. |
Density4.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPWO5 + Ni3(PO4)2 + Zn3(PO4)2 + Ni |
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 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 211.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 296.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 241.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 120.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 247.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 280.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 345.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 345.8 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 211.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.6 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 152.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 280.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 247.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 345.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 345.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 296.4 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 211.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 345.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 247.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 98.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 93.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 197.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 247.0 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 280.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 49.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 98.8 |
BN (mp-984) | <1 0 1> | <1 0 1> | 120.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 98.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 98.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 49.4 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 186.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 220.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 220.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 105.6 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 280.1 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 241.7 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 220.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 345.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 211.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 105.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 220.6 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 241.7 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 280.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 345.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 98.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 98.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 345.8 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 280.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 144.5 |
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 |
---|---|---|---|
CrPO4 (mp-850489) | 0.4065 | 0.067 | 3 |
CrPO4 (mp-767021) | 0.4588 | 0.064 | 3 |
Ni2P2O9 (mvc-9066) | 0.5432 | 0.367 | 3 |
Sb2P2O9 (mvc-9740) | 0.5482 | 0.114 | 3 |
Cr2P2O9 (mvc-10120) | 0.6048 | 0.194 | 3 |
NaMo2P2O9 (mp-1013843) | 0.5044 | 0.070 | 4 |
NaCr2P2O9 (mp-1040460) | 0.4880 | 0.123 | 4 |
Li2V2P2O9 (mp-763654) | 0.5154 | 0.212 | 4 |
LiTi2P2O9 (mp-1013762) | 0.5216 | 0.056 | 4 |
NaV2P2O9 (mp-1094113) | 0.5054 | 0.029 | 4 |
CaMnNiP2O9 (mvc-8276) | 0.4671 | 0.140 | 5 |
MgNiMoP2O9 (mvc-8284) | 0.4421 | 0.062 | 5 |
CaCoNiP2O9 (mvc-8296) | 0.4821 | 0.150 | 5 |
MgNiSnP2O9 (mvc-8342) | 0.2516 | 0.117 | 5 |
ZnNiSnP2O9 (mvc-8415) | 0.2780 | 0.112 | 5 |
KLiMnP3HO10 (mp-764313) | 0.7046 | 0.451 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.7133 | 0.081 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6742 | 0.000 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6186 | 0.000 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.6515 | 0.000 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7171 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Zn Ni_pv P W_pv O |
Final Energy/Atom-6.3445 eV |
Corrected Energy-406.6362 eV
-406.6362 eV = -355.2938 eV (uncorrected energy) - 26.0600 eV (MP Advanced Correction) - 25.2824 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)