Final Magnetic Moment5.192 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.053 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density3.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi(PO3)3 + Ni2P2O7 + O2 |
Band Gap0.250 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 286.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 269.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 316.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 189.8 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 286.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 316.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 189.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 316.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 286.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 189.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 316.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 210.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 323.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 241.8 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 206.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 316.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 323.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 210.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 323.6 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 1> | 212.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 316.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 269.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 323.6 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 274.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 323.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 241.8 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 281.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 241.8 |
BN (mp-984) | <0 0 1> | <0 1 1> | 190.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 215.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 323.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 269.6 |
Al (mp-134) | <1 0 0> | <1 1 0> | 210.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 241.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 316.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 281.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 323.6 |
SiC (mp-7631) | <0 0 1> | <0 1 -1> | 274.9 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 129.4 |
MgO (mp-1265) | <1 1 0> | <0 1 -1> | 274.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 126.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 269.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 -1> | 206.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 215.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 269.6 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 286.2 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 189.8 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 316.4 |
LaF3 (mp-905) | <1 0 1> | <1 -1 1> | 212.4 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 316.4 |
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(P2O7)2 (mp-767437) | 0.4718 | 0.178 | 3 |
Cu3(P2O7)2 (mp-772942) | 0.3858 | 0.060 | 3 |
Mo3P3O13 (mvc-10615) | 0.4712 | 0.206 | 3 |
Mn3P3O13 (mvc-10609) | 0.4788 | 0.045 | 3 |
Ni3P3O13 (mvc-10645) | 0.4109 | 0.208 | 3 |
LiSbP2O7 (mp-849265) | 0.5616 | 0.074 | 4 |
LiFeP2O7 (mp-850176) | 0.5721 | 0.225 | 4 |
LiFeP2O7 (mp-850161) | 0.5661 | 0.050 | 4 |
Li2V3P5O18 (mp-762397) | 0.5738 | 0.071 | 4 |
Li3Bi2P5O18 (mp-26245) | 0.5553 | 0.048 | 4 |
LiCo2P4H3O16 (mp-762653) | 0.7403 | 0.141 | 5 |
Al5Cu3Si6(O7F2)3 (mvc-13206) | 0.7359 | 0.118 | 5 |
KAl2P2H5O11 (mp-730945) | 0.7479 | 0.007 | 5 |
Li2V2P2(H4O5)3 (mp-850983) | 0.7097 | 0.065 | 5 |
LiMnVP2(O4F)2 (mp-778336) | 0.6625 | 0.001 | 6 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.6729 | 0.738 | 6 |
KAl2NiP3(H2O7)2 (mp-744988) | 0.7111 | 0.100 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv P O |
Final Energy/Atom-6.4306 eV |
Corrected Energy-302.7339 eV
-302.7339 eV = -270.0858 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 12.9840 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)