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-2.735 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. |
Density4.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.354 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 200.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 67.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 350.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 155.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.9 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 272.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 67.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 326.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 194.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 260.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 163.4 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 272.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 54.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 311.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 155.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 66.9 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 194.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 194.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 163.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 194.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 194.6 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 155.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 217.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 54.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 272.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 133.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 155.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 332.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 55.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 332.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 310.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 194.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 233.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 221.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 311.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.9 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 272.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 163.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 272.4 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 272.4 |
Al (mp-134) | <1 0 0> | <0 1 0> | 163.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 217.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 194.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 133.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 67.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 233.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 350.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 350.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 194.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 194.6 |
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) |
||
---|---|---|
2.33 | 0.00 | 0.00 |
0.00 | 2.32 | 0.00 |
0.00 | 0.00 | 2.33 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.53 | 0.00 | 0.00 |
0.00 | 11.37 | 0.00 |
0.00 | 0.00 | 8.15 |
Polycrystalline dielectric constant
εpoly∞
2.33
|
Polycrystalline dielectric constant
εpoly
9.35
|
Refractive Index n1.53 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaTiO3 (mp-4019) | 0.1005 | 0.000 | 3 |
EuFeO3 (mp-540832) | 0.0603 | 0.025 | 3 |
CaMnO3 (mvc-11562) | 0.1084 | 0.035 | 3 |
CaMnO3 (mp-19201) | 0.0807 | 0.035 | 3 |
KCaF3 (mp-5926) | 0.0498 | 0.000 | 3 |
La2MgIrO6 (mp-6732) | 0.1124 | 0.000 | 4 |
Sr2UZnO6 (mp-554059) | 0.1348 | 0.054 | 4 |
Sr2UMnO6 (mp-566908) | 0.1424 | 0.179 | 4 |
La2MgRhO6 (mp-10320) | 0.1056 | 0.000 | 4 |
Sr2LuBiO6 (mp-23100) | 0.1072 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.7470 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.7053 | 0.038 | 2 |
U2S3 (mp-672690) | 0.7288 | 0.194 | 2 |
Ca5Yb3Ti5Mn3O24 (mp-698722) | 0.1896 | 0.008 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.1794 | 0.202 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.1676 | 0.010 | 5 |
CaLaCrWO6 (mvc-9998) | 0.1939 | 0.056 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.1809 | 0.036 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Cd F |
Final Energy/Atom-3.9904 eV |
Corrected Energy-85.3515 eV
Uncorrected energy = -79.8075 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Corrected energy = -85.3515 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)