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-2.455 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs2NiF6 + CsF |
Band Gap0.873 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/mbm [127] |
Hall-P 4 2ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 159.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 150.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 287.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 268.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 225.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 159.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 265.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 75.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 318.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 159.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 215.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 159.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 225.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 159.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 225.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 318.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 265.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 287.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 207.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 318.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 150.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 212.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 318.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 225.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 178.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 225.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 318.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 265.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 318.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 265.6 |
BN (mp-984) | <0 0 1> | <1 1 0> | 300.5 |
BN (mp-984) | <1 0 1> | <1 1 0> | 300.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 265.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 212.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 265.6 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 265.6 |
Al (mp-134) | <1 1 0> | <1 1 1> | 207.9 |
Al (mp-134) | <1 1 1> | <1 0 0> | 318.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 318.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 212.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 207.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 287.4 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 287.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 265.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 71.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 71.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 265.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 318.7 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Cs_sv Ni_pv F |
Final Energy/Atom-3.9314 eV |
Corrected Energy-98.0419 eV
Uncorrected energy = -86.4919 eV
Composition-based energy adjustment (-0.462 eV/atom x 14.0 atoms) = -6.4680 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -98.0419 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)