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-1.744 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.303 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. |
Density4.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + CaWO4 + O2 |
Band Gap1.241 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 MauguinPnn2 [34] |
HallP 2 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 1> | 314.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 253.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 85.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 313.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 199.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 224.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 314.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 251.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 62.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 174.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 28.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 142.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 142.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 313.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 224.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 56.1 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 314.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 224.4 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 242.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 199.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 113.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 56.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 174.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 251.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 253.9 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 168.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 174.7 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 242.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 291.1 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 203.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 284.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 256.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 113.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 174.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 280.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 142.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 256.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 314.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 314.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 62.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 224.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 253.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 224.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 253.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 112.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 56.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 284.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 256.4 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 203.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 152.3 |
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 |
---|---|---|---|
Co5BiO12 (mp-771662) | 0.4331 | 0.172 | 3 |
Mn3SnO8 (mp-770865) | 0.4381 | 0.089 | 3 |
Mn3BiO8 (mp-773993) | 0.4443 | 0.060 | 3 |
MgWO4 (mp-609151) | 0.3994 | 0.027 | 3 |
Co3BiO8 (mp-774284) | 0.4428 | 0.079 | 3 |
SrLiNiF6 (mp-608230) | 0.5423 | 0.014 | 4 |
LiV(OF)2 (mp-764229) | 0.4213 | 0.026 | 4 |
SrLiNiF6 (mp-559663) | 0.5464 | 0.014 | 4 |
NaNiIO6 (mp-561926) | 0.5592 | 0.000 | 4 |
LiCaNiF6 (mp-608204) | 0.5595 | 0.011 | 4 |
BiO2 (mvc-4364) | 0.4929 | 0.186 | 2 |
FeO2 (mvc-15000) | 0.3941 | 0.381 | 2 |
FeO2 (mp-714904) | 0.4811 | 0.381 | 2 |
MoO2 (mp-714883) | 0.4900 | 0.350 | 2 |
FeO2 (mp-1062652) | 0.4583 | 0.417 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Ni_pv W_pv O |
Final Energy/Atom-6.1547 eV |
Corrected Energy-132.9865 eV
Uncorrected energy = -110.7845 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -132.9865 eV
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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)