Final Magnetic Moment0.033 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-0.803 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.146 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. |
Density11.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU3Se4 + U |
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 ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 170.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 227.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 227.7 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 284.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 197.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 295.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 262.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 46.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 56.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 164.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 164.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 232.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 262.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 139.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 92.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 278.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 46.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 164.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 295.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 46.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 56.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 46.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 230.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 328.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 325.3 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 227.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 262.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 32.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 46.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 230.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 278.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 262.9 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 139.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 164.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 185.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 227.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 227.7 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 170.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 164.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 230.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 227.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 185.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 170.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 98.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
50 | 93 | 93 | 0 | 0 | 0 |
93 | 50 | 93 | 0 | 0 | 0 |
93 | 93 | 50 | 0 | 0 | 0 |
0 | 0 | 0 | -53 | 0 | 0 |
0 | 0 | 0 | 0 | -53 | 0 |
0 | 0 | 0 | 0 | 0 | -53 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-14.4 | 9.3 | 9.3 | 0 | 0 | 0 |
9.3 | -14.4 | 9.3 | 0 | 0 | 0 |
9.3 | 9.3 | -14.4 | 0 | 0 | 0 |
0 | 0 | 0 | -18.8 | 0 | 0 |
0 | 0 | 0 | 0 | -18.8 | 0 |
0 | 0 | 0 | 0 | 0 | -18.8 |
Shear Modulus GV-40 GPa |
Bulk Modulus KV78 GPa |
Shear Modulus GR-33 GPa |
Bulk Modulus KR78 GPa |
Shear Modulus GVRH-37 GPa |
Bulk Modulus KVRH78 GPa |
Elastic Anisotropy1.10 |
Poisson's Ratio0.78 |
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 |
UO (mp-7830) | 0.0000 | 0.211 | 2 |
EuN (mp-20340) | 0.0000 | 0.000 | 2 |
AlO (mp-8023) | 0.0000 | 1.303 | 2 |
ReC (mp-10709) | 0.0000 | 0.969 | 2 |
YAs (mp-933) | 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: U Se |
Final Energy/Atom-8.1962 eV |
Corrected Energy-16.8645 eV
Uncorrected energy = -16.3925 eV
Composition-based energy adjustment (-0.472 eV/atom x 1.0 atoms) = -0.4720 eV
Corrected energy = -16.8645 eV
|
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)