Final Magnetic Moment0.001 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-2.753 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.215 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgCO3 + MgO + Ni |
Band Gap1.336 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
C (mp-48) | <1 0 0> | <1 0 0> | 289.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 289.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 216.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 102.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 289.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 204.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 72.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 102.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 289.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 125.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 216.8 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 216.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 144.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 204.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 216.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 289.0 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 204.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 204.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 289.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 72.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 102.2 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 125.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 72.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 102.2 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 125.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 289.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 289.0 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 216.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 72.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 102.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 289.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 125.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 144.5 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 125.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 204.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 289.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 216.8 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 144.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 289.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 289.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 72.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 289.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 216.8 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 289.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 289.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 289.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 144.5 |
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 |
---|---|---|---|
ZnNi9O10 (mp-765797) | 0.0430 | 0.098 | 3 |
ZnCoO2 (mp-779972) | 0.0343 | 0.103 | 3 |
LiInSe2 (mp-10618) | 0.0452 | 0.081 | 3 |
LiErSe2 (mp-15797) | 0.0404 | 0.000 | 3 |
NaSm2Se3 (mp-36966) | 0.0438 | 0.001 | 3 |
Mg30NiCO32 (mp-1098940) | 0.0108 | 0.215 | 4 |
Mg30BCO32 (mp-1038423) | 0.0097 | 0.282 | 4 |
Mg30FeCO32 (mp-1037344) | 0.0082 | 0.181 | 4 |
Mg30NiCO32 (mp-1036823) | 0.0106 | 0.176 | 4 |
Mg30ZnCO32 (mp-1037463) | 0.0132 | 0.165 | 4 |
NiO (mp-715434) | 0.0436 | 0.000 | 2 |
MnS (mp-850034) | 0.0410 | 0.000 | 2 |
CuO (mp-14549) | 0.0454 | 0.172 | 2 |
CoO (mp-715442) | 0.0436 | 0.037 | 2 |
KC (mp-1064814) | 0.0446 | 2.884 | 2 |
K (mp-998881) | 0.1247 | 0.120 | 1 |
Bi (mp-567597) | 0.1298 | 0.046 | 1 |
U (mp-1056699) | 0.1278 | 0.166 | 1 |
S (mp-10869) | 0.1266 | 0.626 | 1 |
P (mp-53) | 0.1213 | 0.144 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Ni_pv C O |
Final Energy/Atom-5.8249 eV |
Corrected Energy-397.4329 eV
-397.4329 eV = -372.7956 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 2.1640 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)