Final Magnetic Moment4.997 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-1.077 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density5.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaNiO2 + NiO |
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 MauguinC2/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
ZrO2 (mp-2858) | <1 1 -1> | <0 1 1> | 266.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 279.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 279.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 322.3 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 50.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 279.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 -1> | 161.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 279.5 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 107.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 93.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 161.2 |
C (mp-48) | <1 1 1> | <1 1 -1> | 237.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 46.6 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 107.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 139.7 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 279.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 279.5 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 127.0 |
C (mp-48) | <1 1 0> | <0 1 0> | 330.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 228.7 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 93.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 279.5 |
C (mp-48) | <0 0 1> | <0 1 0> | 127.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 241.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 279.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 177.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 160.9 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 161.2 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 214.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 228.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 279.5 |
WSe2 (mp-1821) | <1 0 0> | <1 1 -1> | 297.1 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 -1> | 214.9 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 330.3 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 50.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 279.5 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 326.1 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 232.9 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 228.7 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 139.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 322.3 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 101.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 46.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 279.5 |
Al (mp-134) | <1 1 1> | <0 1 0> | 279.5 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 161.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 -1> | 268.6 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 -1> | 214.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 1 0> | 152.4 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 228.7 |
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 |
---|---|---|---|
InAgSe2 (mp-686712) | 0.1557 | 0.112 | 3 |
Li5CuF6 (mp-758720) | 0.1120 | 0.093 | 3 |
Li2BiO3 (mp-769002) | 0.1530 | 0.032 | 3 |
V2NO (mp-690555) | 0.1608 | 0.509 | 3 |
LiCoO2 (mp-1097885) | 0.1564 | 0.043 | 3 |
Li4V3CoO8 (mp-771711) | 0.1686 | 0.115 | 4 |
Li2VGaO4 (mp-770981) | 0.1538 | 0.043 | 4 |
Li4V3NiO8 (mp-773925) | 0.1626 | 0.108 | 4 |
Li2VO2F (mp-777778) | 0.1433 | 0.066 | 4 |
Li2MnSnO4 (mp-773253) | 0.1669 | 0.037 | 4 |
LiTe3 (mp-27466) | 0.2732 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.3199 | 0.248 | 2 |
AgBr (mp-570301) | 0.2855 | 0.042 | 2 |
RbN (mp-1066707) | 0.3081 | 1.513 | 2 |
Sb2Te3 (mp-1080789) | 0.2541 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5995 | 0.005 | 5 |
Hg (mp-982872) | 0.4222 | 0.020 | 1 |
Sb (mp-632286) | 0.3643 | 0.059 | 1 |
Te (mp-570459) | 0.4045 | 0.044 | 1 |
Te (mp-10654) | 0.4548 | 0.047 | 1 |
Te (mp-105) | 0.3283 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv Ni_pv O |
Final Energy/Atom-4.8158 eV |
Corrected Energy-72.8237 eV
-72.8237 eV = -57.7899 eV (uncorrected energy) - 10.8200 eV (MP Advanced Correction) - 4.2137 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)