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-1.499 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density6.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaN |
Band Gap0.110 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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 | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 225.5 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 341.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 253.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 253.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 195.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 341.7 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 341.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 140.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 195.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 48.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 253.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 112.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 159.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 195.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 195.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 56.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 318.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 253.7 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 279.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 140.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 253.7 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 310.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 195.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 195.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 84.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 225.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 318.9 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 119.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 159.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 253.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 310.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 84.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 310.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 112.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 366.4 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 146.5 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 39.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 159.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 225.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 195.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 253.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 140.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 279.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 112.7 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 253.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 159.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 159.5 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 195.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 225.5 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 281.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
204 | 81 | 81 | 0 | 0 | 0 |
81 | 204 | 81 | 0 | 0 | 0 |
81 | 81 | 204 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 71 | 0 |
0 | 0 | 0 | 0 | 0 | 71 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.3 | -1.8 | -1.8 | 0 | 0 | 0 |
-1.8 | 6.3 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 6.3 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Shear Modulus GV68 GPa |
Bulk Modulus KV122 GPa |
Shear Modulus GR67 GPa |
Bulk Modulus KR122 GPa |
Shear Modulus GVRH67 GPa |
Bulk Modulus KVRH122 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
ZrO (mp-10197) | 0.0000 | 0.348 | 2 |
CrC (mp-579) | 0.0000 | 0.278 | 2 |
CeP (mp-2154) | 0.0000 | 0.000 | 2 |
SrTe (mp-1958) | 0.0000 | 0.000 | 2 |
SrSe (mp-2758) | 0.0000 | 0.000 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La N |
Final Energy/Atom-7.9429 eV |
Corrected Energy-15.8859 eV
-15.8859 eV = -15.8859 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)