Final Magnetic Moment0.003 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-2.218 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density4.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs6Si2O7 + NiO |
Band Gap3.099 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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 1 0> | 260.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 222.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 195.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 222.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 283.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 236.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 314.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 326.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 288.8 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 296.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 187.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 234.5 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 282.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 195.7 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 326.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 288.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 289.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 314.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 314.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 326.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 314.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 283.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 326.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 236.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 314.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 326.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 326.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 289.7 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 282.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 226.6 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 260.9 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 236.1 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 236.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 173.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 216.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 140.7 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 296.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 216.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 216.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 216.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 0> | 188.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 288.8 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 326.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 1> | 314.8 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 326.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 1> | 314.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 289.7 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 234.5 |
Ge (mp-32) | <1 0 0> | <1 1 1> | 236.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 231.7 |
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 |
---|---|---|---|
Rb3FeO3 (mp-770483) | 0.6166 | 0.296 | 3 |
Al2PdCl8 (mp-27452) | 0.6006 | 0.000 | 3 |
Ba5(SiN3)2 (mp-29060) | 0.4846 | 0.015 | 3 |
Cs3AlO3 (mp-562441) | 0.5483 | 0.000 | 3 |
Ga2PdI8 (mp-30946) | 0.6153 | 0.000 | 3 |
KP2AuS7 (mp-976587) | 0.6095 | 0.007 | 4 |
K4P2PdS8 (mp-863747) | 0.7000 | 0.000 | 4 |
Cs4P2PdSe8 (mp-866688) | 0.6542 | 0.000 | 4 |
K2Hg(PSe3)2 (mp-568855) | 0.6966 | 0.000 | 4 |
K6Cu(SiO4)2 (mp-560675) | 0.4348 | 0.000 | 4 |
Cs4K2Cu(SiO4)2 (mp-628617) | 0.6218 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Cs_sv Si Ni_pv O |
Final Energy/Atom-5.3827 eV |
Corrected Energy-99.5434 eV
Uncorrected energy = -91.5064 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-2.541 eV/atom x 1.0 atoms) = -2.5410 eV
Corrected energy = -99.5434 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)