Final Magnetic Moment3.354 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-2.117 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density3.58 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 125.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 125.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 118.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 334.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 157.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 270.9 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 199.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 227.2 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 287.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 270.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 250.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 270.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 354.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 271.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 227.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 236.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 160.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 276.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 334.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 227.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 236.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 334.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 298.5 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 229.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 118.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 287.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 250.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 270.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 197.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 157.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 180.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 229.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 199.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 315.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 315.5 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 229.9 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 172.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 292.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 276.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 209.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 315.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 276.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 276.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 229.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 298.5 |
Al (mp-134) | <1 0 0> | <0 1 0> | 334.5 |
Al (mp-134) | <1 1 0> | <1 1 1> | 298.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 302.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 276.0 |
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 |
---|---|---|---|
V2P3O10 (mp-540351) | 0.1837 | 0.116 | 3 |
Fe3(P2O7)2 (mvc-12221) | 0.2973 | 0.327 | 3 |
V3(P2O7)2 (mp-32416) | 0.3000 | 0.033 | 3 |
Co2P3O10 (mp-25658) | 0.1754 | 0.123 | 3 |
Fe2P3O10 (mp-540498) | 0.1871 | 0.277 | 3 |
NbNi3(PO4)4 (mp-775713) | 0.2825 | 0.085 | 4 |
NbCo3(PO4)4 (mp-772014) | 0.2691 | 0.259 | 4 |
VCo3(PO4)4 (mp-761621) | 0.2830 | 0.164 | 4 |
VCo(PO4)2 (mp-776006) | 0.2638 | 0.046 | 4 |
Co3Sb(PO4)4 (mp-768012) | 0.2862 | 0.197 | 4 |
FeO2 (mvc-11999) | 0.7020 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.6728 | 0.351 | 2 |
Cr5O12 (mp-19575) | 0.6792 | 0.142 | 2 |
VO2 (mvc-6918) | 0.6479 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6373 | 0.387 | 2 |
MnFeCo(PO4)3 (mp-764410) | 0.2903 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.3125 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.2992 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.2942 | 0.035 | 5 |
MnFeCo(PO4)3 (mp-764739) | 0.3086 | 0.023 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4535 | 0.003 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6747 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5966 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5706 | 0.041 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6445 | 0.015 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6043 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv P O |
Final Energy/Atom-6.5120 eV |
Corrected Energy-218.0617 eV
-218.0617 eV = -195.3599 eV (uncorrected energy) - 14.0458 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)