Final Magnetic Moment16.000 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-1.938 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density4.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTl2Ni4P4O15 + NiO + Ni3(PO4)2 |
Band Gap2.805 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 308.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 185.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 120.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 185.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 189.9 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 120.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 189.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 171.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 308.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 247.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 171.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 61.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 189.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 247.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 189.9 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 171.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 240.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 159.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 185.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 308.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 189.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 308.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 247.1 |
Al (mp-134) | <1 1 1> | <1 1 0> | 171.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 103.2 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 189.9 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 206.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 247.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 308.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 159.5 |
BN (mp-984) | <1 1 0> | <1 1 1> | 199.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 189.9 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 189.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 159.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 185.3 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 308.8 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 171.0 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 308.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 240.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 159.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 308.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 308.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 185.3 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 185.3 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 185.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 308.8 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | 185.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 159.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 171.0 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 185.3 |
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 |
---|---|---|---|
CaV2(CuO4)2 (mvc-10482) | 0.4415 | 0.052 | 4 |
CaCr2(CuO4)2 (mvc-10494) | 0.5073 | 0.117 | 4 |
ZnCuP2O7 (mvc-6712) | 0.4584 | 0.030 | 4 |
MgCuP2O7 (mvc-6731) | 0.4743 | 0.010 | 4 |
LiNi4(PO4)3 (mp-761496) | 0.4931 | 0.072 | 4 |
Mn4(PO4)3 (mp-32010) | 0.5371 | 0.018 | 3 |
Mn4(PO4)3 (mp-540522) | 0.5853 | 0.032 | 3 |
Cr2P2O7 (mp-705599) | 0.5493 | 0.000 | 3 |
Mn2PO5 (mp-770532) | 0.5819 | 0.039 | 3 |
Cr4P2O9 (mp-773396) | 0.5533 | 0.062 | 3 |
Li2V2SiGeO10 (mp-771932) | 0.5773 | 0.046 | 5 |
Na3VSiBO7 (mp-771491) | 0.5776 | 0.026 | 5 |
Li3SiBiBO7 (mp-771028) | 0.6340 | 0.096 | 5 |
Na6Al4Fe(Si4O13)2 (mp-39647) | 0.6125 | 0.010 | 5 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.6197 | 0.071 | 5 |
Li4Mn2Fe3P6WO24 (mp-770860) | 0.6874 | 0.082 | 6 |
Li4Cr2Ni3Sn(PO4)6 (mp-778614) | 0.6488 | 0.118 | 6 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.6875 | 0.073 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.6452 | 0.101 | 6 |
Li4Co2Ni3Sn(PO4)6 (mp-776757) | 0.6780 | 0.091 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Tl_d Ni_pv P O |
Final Energy/Atom-6.1299 eV |
Corrected Energy-279.3641 eV
-279.3641 eV = -245.1971 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)