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-0.641 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.378 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 1> | 237.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 193.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 193.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 257.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 321.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 321.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 193.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 321.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 257.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 257.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 321.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 257.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 257.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 257.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 257.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 321.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 257.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 257.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 321.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 257.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 283.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 258.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 257.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 171.7 |
LaF3 (mp-905) | <0 0 1> | <1 0 -1> | 94.5 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 321.9 |
LaF3 (mp-905) | <1 0 1> | <1 0 -1> | 283.4 |
LaF3 (mp-905) | <1 1 0> | <1 0 -1> | 94.5 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 257.5 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 257.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 283.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 257.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 321.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 257.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 257.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 257.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 257.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | 257.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 193.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 128.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 283.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 94.5 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 321.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 257.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 290.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 193.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 290.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 257.6 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 290.0 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 257.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
10.46 | 0.00 | 0.52 |
0.00 | 13.26 | 0.00 |
0.52 | 0.00 | 10.38 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.94 | 0.00 | -0.23 |
0.00 | 21.09 | 0.00 |
-0.23 | 0.00 | 16.19 |
Polycrystalline dielectric constant
εpoly∞
11.37
|
Polycrystalline dielectric constant
εpoly
17.07
|
Refractive Index n3.37 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsRbO (mp-754171) | 0.7271 | 0.064 | 3 |
K2Ag(AsSe2)3 (mp-541915) | 0.6523 | 0.000 | 4 |
Rb2Ag(AsSe2)3 (mp-541916) | 0.6937 | 0.000 | 4 |
SrAs3 (mp-9907) | 0.5719 | 0.000 | 2 |
SrP3 (mp-11108) | 0.3990 | 0.002 | 2 |
BaAs3 (mp-15325) | 0.5764 | 0.000 | 2 |
EuP3 (mp-1079534) | 0.4747 | 0.000 | 2 |
BaP3 (mp-7808) | 0.5289 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv P |
Final Energy/Atom-5.1234 eV |
Corrected Energy-81.9737 eV
-81.9737 eV = -81.9737 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)