Final Magnetic Moment0.002 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-2.176 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.300 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. |
Density4.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrS |
Band Gap1.886 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 MauguinPm3m [221] |
Hall-P 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 148.0 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 209.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 190.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 282.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 282.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 121.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 171.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 163.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 67.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 336.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 163.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 116.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 57.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 69.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 174.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 114.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 201.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 57.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 121.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 242.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 228.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 282.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 342.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 152.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 215.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 57.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 69.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 201.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 282.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 342.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 323.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 323.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 57.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 336.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 163.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 67.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 152.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 114.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 279.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 114.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 323.0 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 303.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 76.1 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 93.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 134.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 336.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 121.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 282.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
225 | 93 | 93 | 0 | 0 | 0 |
93 | 225 | 93 | 0 | 0 | 0 |
93 | 93 | 225 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.9 | -1.7 | -1.7 | 0 | 0 | 0 |
-1.7 | 5.9 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 104.7 | 0 | 0 |
0 | 0 | 0 | 0 | 104.7 | 0 |
0 | 0 | 0 | 0 | 0 | 104.7 |
Shear Modulus GV32 GPa |
Bulk Modulus KV137 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR137 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH137 GPa |
Elastic Anisotropy6.05 |
Poisson's Ratio0.42 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyYHg2 (mp-971799) | 0.0000 | 0.009 | 3 |
Si2HgTe (mp-631331) | 0.0000 | 0.716 | 3 |
NpSnRh2 (mp-864834) | 0.0000 | 0.130 | 3 |
TmCdPd2 (mp-865982) | 0.0000 | 0.000 | 3 |
ErSnRu2 (mp-866285) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
CeHg (mp-702) | 0.0000 | 0.000 | 2 |
TmCu (mp-985) | 0.0000 | 0.000 | 2 |
SrCd (mp-30496) | 0.0000 | 0.000 | 2 |
HfIr (mp-1002122) | 0.0000 | 0.042 | 2 |
DyAs (mp-1010161) | 0.0000 | 0.490 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv S |
Final Energy/Atom-4.7569 eV |
Corrected Energy-10.1772 eV
-10.1772 eV = -9.5138 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)
|
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)