Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.392 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density1.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3(PO4)2 + PH6NO4 + Ni3N + H2O + N2 |
Band Gap3.414 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
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) | <0 0 1> | <0 0 1> | 169.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 241.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 313.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 296.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 127.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 205.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 267.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 296.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 273.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 169.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 254.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 235.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 212.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 235.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 296.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 169.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 160.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 296.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 235.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 156.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 254.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 339.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 212.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 296.8 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 160.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 212.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 89.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 212.0 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 241.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 212.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 212.0 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 273.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 273.5 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 241.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 169.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 339.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 169.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 169.6 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 235.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 212.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 212.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 267.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 313.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 339.2 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 241.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 169.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 127.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 127.2 |
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 |
---|---|---|---|
Mg3P2(H22O15)2 (mp-706658) | 0.1966 | 0.019 | 4 |
VH14SO11 (mp-541434) | 0.3970 | 0.176 | 4 |
Mg3P2(H22O15)2 (mp-698183) | 0.3679 | 0.017 | 4 |
MnH8SO8 (mp-25771) | 0.4995 | 0.023 | 4 |
VH14SO11 (mp-744221) | 0.3922 | 0.176 | 4 |
MgPH16NO10 (mp-721161) | 0.1276 | 0.001 | 5 |
CoPH16NO10 (mp-762564) | 0.0866 | 0.033 | 5 |
Mg3P4H48(NO15)2 (mp-24303) | 0.1737 | 0.003 | 5 |
ZnH20Se2(NO7)2 (mp-24759) | 0.3235 | 0.079 | 5 |
CoH20Se2(NO7)2 (mp-25735) | 0.3374 | 0.084 | 5 |
NaNi3P4H8NO16 (mp-761432) | 0.6614 | 0.052 | 6 |
NaMnP2H10NO10 (mp-761339) | 0.6387 | 0.119 | 6 |
NiH44C12N8(ClO5)2 (mp-746343) | 0.7477 | 0.148 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.6411 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv P H N O |
Final Energy/Atom-5.2286 eV |
Corrected Energy-321.6351 eV
-321.6351 eV = -303.2613 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 4.3280 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)