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-1.374 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. |
Density4.81 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 150.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 210.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 150.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 213.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 150.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 241.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 30.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 42.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 52.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 271.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 150.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 208.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 90.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 271.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 331.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 85.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 298.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 156.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 241.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 208.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 127.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 42.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 210.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 313.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 60.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 150.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 170.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 208.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 271.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 150.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 255.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 298.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 298.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 150.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 255.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 208.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 340.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 271.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 331.5 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 261.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 127.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 208.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 170.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 170.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 150.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 208.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
188 | 32 | 32 | 0 | 0 | 0 |
32 | 188 | 32 | 0 | 0 | 0 |
32 | 32 | 188 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.6 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 5.6 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 5.6 | 0 | 0 | 0 |
0 | 0 | 0 | 24.8 | 0 | 0 |
0 | 0 | 0 | 0 | 24.8 | 0 |
0 | 0 | 0 | 0 | 0 | 24.8 |
Shear Modulus GV55 GPa |
Bulk Modulus KV84 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH84 GPa |
Elastic Anisotropy0.54 |
Poisson's Ratio0.24 |
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 | 0.037 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
AgF (mp-7592) | 0.0000 | 0.000 | 2 |
ZrP (mp-930) | 0.0000 | 0.043 | 2 |
RbCl (mp-23295) | 0.0000 | 0.000 | 2 |
LuSb (mp-516) | 0.0000 | 0.000 | 2 |
ErSb (mp-2191) | 0.0000 | 0.000 | 2 |
As (mp-10) | 0.0000 | 0.112 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.400 | 1 |
C (mp-998866) | 0.0000 | 2.755 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv As |
Final Energy/Atom-6.8695 eV |
Corrected Energy-13.7390 eV
-13.7390 eV = -13.7390 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)