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-0.898 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. |
Density3.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.472 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 230.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 230.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 230.1 |
AlN (mp-661) | <1 0 0> | <1 -1 -1> | 271.1 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 248.3 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 296.6 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 296.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 322.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 267.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 138.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 322.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 138.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 211.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 260.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 305.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 207.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 305.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 260.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 276.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 207.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 267.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 138.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 241.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.0 |
CdS (mp-672) | <0 0 1> | <1 -1 0> | 248.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 207.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 322.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 207.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 267.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 69.0 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 234.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 207.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 207.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 322.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 195.6 |
TiO2 (mp-2657) | <1 0 1> | <1 -1 -1> | 180.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 230.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 92.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 207.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 230.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 276.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 138.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 276.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 184.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 230.1 |
Mg (mp-153) | <1 0 1> | <1 -1 0> | 248.3 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 211.5 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 207.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 322.1 |
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) |
||
---|---|---|
6.87 | 0.70 | -0.04 |
0.70 | 5.37 | 1.51 |
-0.04 | 1.51 | 6.56 |
Dielectric Tensor εij (total) |
||
---|---|---|
25.29 | 4.72 | -0.28 |
4.72 | 11.32 | 5.30 |
-0.28 | 5.30 | 15.13 |
Polycrystalline dielectric constant
εpoly∞
6.27
|
Polycrystalline dielectric constant
εpoly
17.24
|
Refractive Index n2.50 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlSb3S5 (mp-27515) | 0.4628 | 0.004 | 3 |
K2Sb4S7 (mp-27749) | 0.4828 | 0.001 | 3 |
Cs(SbSe2)2 (mp-3312) | 0.3628 | 0.000 | 3 |
Tl2Te2O5 (mp-29690) | 0.4533 | 0.000 | 3 |
Rb(SbSe2)2 (mp-9798) | 0.5573 | 0.000 | 3 |
TlSb3(AsS4)2 (mp-558174) | 0.7313 | 0.007 | 4 |
Al4C3 (mp-743752) | 0.6744 | 0.585 | 2 |
IO2 (mp-23170) | 0.6928 | 0.010 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sb S |
Final Energy/Atom-4.1902 eV |
Corrected Energy-62.6867 eV
Uncorrected energy = -58.6627 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Corrected energy = -62.6867 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)