Final Magnetic Moment2.000 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-1.452 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 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. |
Density4.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(NiO2)2 |
Band Gap0.551 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 291.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 285.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 194.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 259.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 226.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 291.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 161.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 259.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 285.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 114.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 323.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 259.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 291.4 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 327.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 356.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 196.7 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 241.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 114.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 97.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 259.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 323.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 114.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 32.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 114.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 291.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 285.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 285.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 291.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 291.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 161.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 323.8 |
C (mp-66) | <1 1 0> | <1 0 1> | 196.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 285.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 114.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 259.0 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 259.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 262.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 291.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 285.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 129.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 161.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 226.6 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 161.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 64.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 161.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 171.1 |
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 |
---|---|---|---|
Ca(MnS2)2 (mvc-36) | 0.2765 | 0.158 | 3 |
Mn2CdO4 (mp-18720) | 0.4048 | 0.000 | 3 |
Cd(NiO2)2 (mp-770597) | 0.4695 | 0.000 | 3 |
CaMn2O4 (mvc-11565) | 0.3809 | 0.042 | 3 |
Ca(CoO2)2 (mvc-11566) | 0.4183 | 0.112 | 3 |
LiNbCuO4 (mp-774473) | 0.5907 | 0.114 | 4 |
LiVCuO4 (mp-775214) | 0.5946 | 0.097 | 4 |
LiMnOF2 (mp-766924) | 0.6100 | 0.096 | 4 |
LiNbFeO4 (mp-771803) | 0.5968 | 0.000 | 4 |
CuBiPtS3 (mp-865018) | 0.5943 | 0.000 | 4 |
MgAs4 (mp-7623) | 0.5408 | 0.000 | 2 |
Fe2O3 (mp-715276) | 0.5915 | 0.056 | 2 |
Fe2O3 (mp-542309) | 0.5923 | 0.101 | 2 |
Al2O3 (mp-1938) | 0.5948 | 0.093 | 2 |
Ca3N2 (mp-568293) | 0.5923 | 0.032 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Ni_pv O |
Final Energy/Atom-5.1931 eV |
Corrected Energy-86.9777 eV
-86.9777 eV = -72.7033 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction) - 5.6183 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)