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-0.278 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
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SubclassificationSEBR†
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.007 | 127.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.016 | 127.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.026 | 127.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.040 | 127.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.063 | 127.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.076 | 179.9 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.076 | 179.9 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.111 | 127.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.112 | 254.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.164 | 254.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.191 | 179.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.208 | 179.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.216 | 254.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.223 | 127.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.254 | 127.2 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.255 | 179.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.270 | 179.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.314 | 127.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.314 | 179.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.373 | 179.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.375 | 127.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.444 | 127.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.522 | 254.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.585 | 127.2 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.588 | 179.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 1.035 | 127.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
187 | 119 | 119 | 0 | 0 | 0 |
119 | 187 | 119 | 0 | 0 | 0 |
119 | 119 | 187 | 0 | 0 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.6 | -4.1 | -4.1 | 0 | 0 | 0 |
-4.1 | 10.6 | -4.1 | 0 | 0 | 0 |
-4.1 | -4.1 | 10.6 | 0 | 0 | 0 |
0 | 0 | 0 | 27.2 | 0 | 0 |
0 | 0 | 0 | 0 | 27.2 | 0 |
0 | 0 | 0 | 0 | 0 | 27.2 |
Shear Modulus GV36 GPa |
Bulk Modulus KV141 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR141 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH141 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3SiNi2 (mp-17260) | 0.1664 | 0.000 | 3 |
V3SiNi2 (mp-504625) | 0.4017 | 0.107 | 3 |
Al2Re3B (mp-18503) | 0.2432 | 0.578 | 3 |
Mn3SiNi2 (mp-669554) | 0.2035 | 0.092 | 3 |
Zn3Ni2Ge (mp-16227) | 0.1764 | 0.002 | 3 |
Zr2Fe (mp-17682) | 0.2506 | 0.056 | 2 |
Sc2Ni (mp-867501) | 0.1585 | 0.000 | 2 |
Hf2Fe (mp-2754) | 0.1043 | 0.000 | 2 |
Nb5Ni (mp-669699) | 0.1084 | 0.207 | 2 |
Zr2Cu (mp-583800) | 0.3252 | 0.068 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Ni_pv |
Final Energy/Atom-7.4676 eV |
Corrected Energy-179.2218 eV
-179.2218 eV = -179.2218 eV (uncorrected energy)
|
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)