Final Magnetic Moment0.032 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-1.953 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.108 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. |
Density2.69 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 Gap0.000 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 [1] |
HallP 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 177.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 277.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 236.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 108.2 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 112.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 295.1 |
CdS (mp-672) | <1 1 1> | <1 -1 0> | 254.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 295.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 295.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 295.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 272.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 295.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 216.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 225.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 277.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 112.9 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 213.8 |
BN (mp-984) | <1 1 1> | <1 1 -1> | 133.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 295.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 187.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 295.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 280.5 |
Al (mp-134) | <1 0 0> | <0 1 1> | 277.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 295.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 295.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 236.1 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 295.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 236.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 295.1 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 112.9 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 277.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 295.1 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 208.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 177.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 177.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 280.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 216.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 -1> | 225.8 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 277.5 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 187.0 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 272.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 -1 0> | 254.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 -1> | 213.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 -1> | 213.8 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 272.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 201.7 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 -1> | 213.8 |
Au (mp-81) | <1 1 0> | <0 0 1> | 295.1 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 272.3 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 272.3 |
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 |
---|---|---|---|
Si2MoO7 (mvc-4560) | 0.4932 | 0.366 | 3 |
Si2WO7 (mvc-4514) | 0.5526 | 0.363 | 3 |
MnP2O7 (mp-697805) | 0.2547 | 0.165 | 3 |
Ni5(P2O7)4 (mp-705436) | 0.5198 | 0.134 | 3 |
MnP2O7 (mp-585266) | 0.2729 | 0.165 | 3 |
LiP4WO12 (mp-763402) | 0.5852 | 0.091 | 4 |
LiMn3(P3O10)2 (mp-763663) | 0.6196 | 0.079 | 4 |
AlP3(HO5)2 (mp-722269) | 0.6117 | 0.008 | 4 |
Li3V3P8O29 (mp-764122) | 0.6342 | 0.046 | 4 |
LiMn5(P2O7)4 (mp-704252) | 0.5934 | 0.203 | 4 |
LiMnP3(HO5)2 (mp-780095) | 0.5318 | 0.232 | 5 |
Li2V2P7HO24 (mp-779872) | 0.6661 | 0.043 | 5 |
LiVSO4F3 (mp-769603) | 0.6276 | 0.088 | 5 |
Li3V2S2(O4F3)2 (mp-769588) | 0.5664 | 0.144 | 5 |
LiFeP3(HO5)2 (mp-781053) | 0.5842 | 0.195 | 5 |
InBP2H5NO9 (mp-752709) | 0.7101 | 0.000 | 6 |
FeBP2H5NO9 (mp-766957) | 0.7132 | 0.100 | 6 |
RbScBP2HO9 (mp-23809) | 0.7006 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.7027 | 0.000 | 6 |
CsFeBP2HO9 (mp-761395) | 0.7015 | 0.119 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv P O |
Final Energy/Atom-6.3693 eV |
Corrected Energy-283.0930 eV
-283.0930 eV = -254.7729 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.6560 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)