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-2.579 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. |
Density7.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.444 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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 192.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 256.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 55.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 160.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 96.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 45.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 160.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 160.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 45.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 256.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 288.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 256.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 256.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 192.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 96.2 |
BN (mp-984) | <1 0 1> | <1 1 0> | 181.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 222.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 45.4 |
Al (mp-134) | <1 1 1> | <1 0 0> | 224.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 181.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 32.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 224.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 136.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 224.6 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 222.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 272.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 45.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 45.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 224.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 64.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 160.4 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 181.5 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 226.8 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 90.7 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 317.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 222.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 222.2 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 226.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 277.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 45.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 160.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 256.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 226.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 90.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 317.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 224.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 136.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
150 | 19 | 19 | 0 | 0 | 0 |
19 | 150 | 19 | 0 | 0 | 0 |
19 | 19 | 150 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.9 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 6.9 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 6.9 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Shear Modulus GV47 GPa |
Bulk Modulus KV63 GPa |
Shear Modulus GR43 GPa |
Bulk Modulus KR63 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH63 GPa |
Elastic Anisotropy0.51 |
Poisson's Ratio0.21 |
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 |
GdN (mp-940) | 0.0000 | 0.000 | 2 |
SmP (mp-710) | 0.0000 | 0.000 | 2 |
HfC (mp-21075) | 0.0000 | 0.000 | 2 |
YbP (mp-2390) | 0.0000 | 0.000 | 2 |
YbTe (mp-1779) | 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: Yb_2 S |
Final Energy/Atom-5.0850 eV |
Corrected Energy-10.8335 eV
-10.8335 eV = -10.1700 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)