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-1.117 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.199 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. |
Density2.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiSeO3 + H2O + SeO2 |
Band Gap2.494 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 MauguinC2/c [15] |
Hall-C 2yc |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 226.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 292.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 186.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 226.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 172.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 97.4 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 174.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 226.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 113.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 226.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 186.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 186.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 186.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 113.4 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 100.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 142.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 174.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 226.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 226.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 292.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 97.4 |
Al (mp-134) | <1 1 0> | <1 0 1> | 186.0 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 226.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 194.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 226.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 97.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 186.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 292.3 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 226.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 97.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 100.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 186.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 226.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 186.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 292.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 292.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 226.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 97.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 292.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 292.3 |
C (mp-48) | <1 1 0> | <1 0 -1> | 100.5 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 186.0 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 113.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 186.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 172.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 292.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 142.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 186.0 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 226.7 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 226.7 |
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 |
---|---|---|---|
Na3V5O23 (mp-863288) | 0.7306 | 0.467 | 3 |
MoH4O5 (mp-625768) | 0.7213 | 0.134 | 3 |
NaH3O2 (mp-625391) | 0.7184 | 0.003 | 3 |
Ag2H16O9 (mp-778019) | 0.7072 | 0.077 | 3 |
Ag(H7O4)2 (mp-777775) | 0.7398 | 0.069 | 3 |
NiH8(ClO2)2 (mp-735531) | 0.7387 | 0.090 | 4 |
CuH6(SeO4)2 (mp-733650) | 0.7459 | 0.018 | 4 |
Na5H29(IO12)2 (mp-723093) | 0.7480 | 0.055 | 4 |
MnH8(BrO2)2 (mp-540545) | 0.7264 | 0.184 | 4 |
MnH8(BrO2)2 (mp-744254) | 0.7307 | 0.184 | 4 |
H2O (mp-684678) | 0.7411 | 0.470 | 2 |
ZnH6C2(SO3)2 (mp-698301) | 0.6932 | 0.260 | 5 |
K2ZnH12(SO7)2 (mp-604789) | 0.7472 | 0.414 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv H Se O |
Final Energy/Atom-4.8324 eV |
Corrected Energy-240.6631 eV
-240.6631 eV = -222.2893 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)