Final Magnetic Moment2.000 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-1.984 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.150 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. |
Density4.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 + Ni3(PO4)2 |
Band Gap2.481 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 319.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 79.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 239.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 201.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 201.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 159.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 239.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 239.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 319.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 79.9 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 144.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 268.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 208.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 319.7 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 262.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 193.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 268.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 159.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 131.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 193.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 193.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 319.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 262.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 319.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 319.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 239.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 131.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 193.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 268.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 268.7 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 262.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 268.7 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 201.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 134.3 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 -1> | 131.3 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 262.6 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 268.7 |
MoSe2 (mp-1634) | <1 1 1> | <0 1 0> | 268.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 144.5 |
Au (mp-81) | <1 0 0> | <1 0 -1> | 262.6 |
Au (mp-81) | <1 1 1> | <0 1 0> | 268.7 |
C (mp-48) | <0 0 1> | <0 1 0> | 201.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 159.8 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 319.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 159.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 268.7 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 201.5 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 201.5 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 268.7 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 201.5 |
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 |
---|---|---|---|
Co3(PO4)2 (mp-651271) | 0.5228 | 0.016 | 3 |
Fe4P2O9 (mp-637226) | 0.4339 | 0.391 | 3 |
Mn4P2O9 (mp-770499) | 0.4223 | 0.015 | 3 |
Ni4P2O9 (mp-771899) | 0.4333 | 0.037 | 3 |
Fe3(PO4)2 (mp-19346) | 0.5257 | 0.581 | 3 |
Na3ErV2O8 (mp-568015) | 0.4379 | 0.000 | 4 |
Li3P2WO8 (mp-763550) | 0.4546 | 0.101 | 4 |
KV3Cd4O12 (mp-566090) | 0.3848 | 0.000 | 4 |
Li3Ti(PO4)2 (mp-757325) | 0.4170 | 0.074 | 4 |
LiFe4(PO4)3 (mp-762896) | 0.2766 | 0.044 | 4 |
Li7Mn7P6(O8F)3 (mp-763896) | 0.4386 | 0.022 | 5 |
Li7V7P6(O8F)3 (mp-763895) | 0.4561 | 0.131 | 5 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.4113 | 0.219 | 5 |
Li4V2Si(PO6)2 (mp-770404) | 0.5284 | 0.077 | 5 |
Li7Cr7P6(O8F)3 (mp-763893) | 0.4110 | 0.510 | 5 |
Li2VCrP2(HO5)2 (mp-767127) | 0.6758 | 0.050 | 6 |
Li2VCrP2(HO5)2 (mp-767007) | 0.6862 | 0.048 | 6 |
Li3MnVP2(O4F)2 (mp-763904) | 0.6486 | 0.034 | 6 |
Li3VCrP2(O4F)2 (mp-766992) | 0.6388 | 0.027 | 6 |
Li2MnVP2(HO5)2 (mp-849542) | 0.6792 | 0.060 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv P O |
Final Energy/Atom-6.1625 eV |
Corrected Energy-280.6677 eV
-280.6677 eV = -246.5008 eV (uncorrected energy) - 17.3120 eV (MP Advanced Correction) - 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)