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-1.743 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. |
Density4.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.044 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 319.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 271.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 180.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 78.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 45.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 226.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 319.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 226.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 255.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 191.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 234.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 255.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 226.1 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 319.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 255.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 191.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 255.8 |
BN (mp-984) | <0 0 1> | <1 1 1> | 234.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 226.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 255.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 255.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 63.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 191.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 234.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 255.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 226.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 191.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 191.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 313.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 90.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 180.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 63.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 78.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 226.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 226.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 191.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 226.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 319.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 271.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 313.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 319.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 226.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 127.9 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 255.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 191.8 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 234.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 255.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 313.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
81 | 18 | 18 | 0 | 0 | 0 |
18 | 81 | 18 | 0 | 0 | 0 |
18 | 18 | 81 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.5 | -2.4 | -2.4 | 0 | 0 | 0 |
-2.4 | 13.5 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 13.5 | 0 | 0 | 0 |
0 | 0 | 0 | 53 | 0 | 0 |
0 | 0 | 0 | 0 | 53 | 0 |
0 | 0 | 0 | 0 | 0 | 53 |
Shear Modulus GV24 GPa |
Bulk Modulus KV39 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR39 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH39 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.25 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.90 | -0.00 | 0.00 |
-0.00 | 5.90 | -0.00 |
0.00 | -0.00 | 5.90 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.40 | -0.00 | 0.00 |
-0.00 | 12.40 | -0.00 |
0.00 | -0.00 | 12.40 |
Polycrystalline dielectric constant
εpoly∞
5.90
|
Polycrystalline dielectric constant
εpoly
12.40
|
Refractive Index n2.43 |
Potentially ferroelectric?Unknown |
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 |
ZrC (mp-2795) | 0.0000 | 0.000 | 2 |
SrSe (mp-2758) | 0.0000 | 0.000 | 2 |
LaN (mp-256) | 0.0000 | 0.014 | 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: Sr_sv Te |
Final Energy/Atom-4.1591 eV |
Corrected Energy-8.3182 eV
-8.3182 eV = -8.3182 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)