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-0.398 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. |
Density1.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.147 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 298.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 312.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 231.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 231.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 298.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 308.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 312.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 154.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 231.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 231.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 109.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 312.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 298.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 109.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 231.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 109.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 187.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 312.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 231.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 231.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 154.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 312.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 231.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 308.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 231.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 250.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 231.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 231.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 308.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 187.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 231.5 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 218.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 308.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 250.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 312.8 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 298.0 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 312.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 312.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 251.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 312.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 312.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 312.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 312.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 231.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 298.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 109.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 187.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 62.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 187.7 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.20 | -0.00 | -0.00 |
-0.00 | 3.20 | -0.00 |
-0.00 | -0.00 | 2.68 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.56 | -0.00 | -0.00 |
-0.00 | 9.56 | -0.00 |
-0.00 | -0.00 | 2.74 |
Polycrystalline dielectric constant
εpoly∞
3.03
|
Polycrystalline dielectric constant
εpoly
7.29
|
Refractive Index n1.74 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cl O |
Final Energy/Atom-2.6492 eV |
Corrected Energy-34.5996 eV
-34.5996 eV = -31.7904 eV (uncorrected energy) - 2.8092 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)