Final Magnetic Moment0.001 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-0.014 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. |
Density8.39 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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.008 | 132.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.018 | 161.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.030 | 264.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.031 | 264.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.032 | 280.2 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.035 | 280.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.056 | 186.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.057 | 280.2 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.059 | 264.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.085 | 280.2 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.109 | 161.8 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.213 | 264.2 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.222 | 186.8 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.246 | 264.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.365 | 264.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.441 | 186.8 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 0.461 | 264.2 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.466 | 132.1 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.469 | 161.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.481 | 280.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.485 | 186.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.523 | 264.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.529 | 280.2 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.618 | 132.1 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.623 | 161.8 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.659 | 280.2 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 0.796 | 264.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.923 | 280.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.937 | 186.8 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.946 | 264.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 1.016 | 280.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 1.058 | 186.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 1.060 | 264.2 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 1.076 | 186.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 1.077 | 280.2 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 1.082 | 186.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
170 | 80 | 80 | 0 | 0 | 0 |
80 | 170 | 80 | 0 | 0 | 0 |
80 | 80 | 170 | 0 | 0 | 0 |
0 | 0 | 0 | 63 | 0 | 0 |
0 | 0 | 0 | 0 | 63 | 0 |
0 | 0 | 0 | 0 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.4 | -2.7 | -2.7 | 0 | 0 | 0 |
-2.7 | 8.4 | -2.7 | 0 | 0 | 0 |
-2.7 | -2.7 | 8.4 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Shear Modulus GV56 GPa |
Bulk Modulus KV110 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR110 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH110 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbCoTe2 (mp-5603) | 0.7392 | 0.000 | 3 |
NbNiTe2 (mp-20506) | 0.7196 | 0.000 | 3 |
NbFeTe2 (mp-616481) | 0.7164 | 0.057 | 3 |
Nb3Sb2Te5 (mp-569571) | 0.1749 | 0.000 | 3 |
TaNiTe2 (mp-19810) | 0.7225 | 0.000 | 3 |
Sn7Ir3 (mp-22040) | 0.2020 | 0.013 | 2 |
In7Pt3 (mp-22075) | 0.1430 | 0.000 | 2 |
Sn7Ru3 (mp-22344) | 0.1071 | 0.000 | 2 |
In7Pd3 (mp-568655) | 0.1953 | 0.000 | 2 |
Sn7Os3 (mp-2729) | 0.0691 | 0.008 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Mo_pv |
Final Energy/Atom-6.1576 eV |
Corrected Energy-123.1521 eV
-123.1521 eV = -123.1521 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)