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-1.070 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.903 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/c [15] |
Hall-C 2yc |
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) | <0 0 1> | <1 0 -1> | 299.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 224.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.9 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 149.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 167.9 |
KCl (mp-23193) | <1 1 1> | <1 1 -1> | 274.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 210.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 224.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 251.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 251.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 251.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 330.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 263.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 210.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 210.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 224.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 224.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 264.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 198.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 99.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 262.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 299.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 -1> | 274.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 198.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 297.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 263.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 -1> | 274.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 299.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 -1> | 299.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 167.9 |
InAs (mp-20305) | <1 1 1> | <1 1 -1> | 274.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 224.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 224.4 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 262.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 316.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 274.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 224.4 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 224.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 274.4 |
GaSe (mp-1943) | <1 0 0> | <1 1 -1> | 274.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 251.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 251.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 210.7 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 299.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 263.4 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 251.9 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 251.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 -1> | 274.4 |
Al (mp-134) | <1 0 0> | <0 1 1> | 99.1 |
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) |
||
---|---|---|
4.26 | -0.00 | 0.23 |
-0.00 | 3.87 | -0.00 |
0.23 | -0.00 | 7.66 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.41 | -0.00 | 5.88 |
-0.00 | 5.83 | -0.00 |
5.88 | -0.00 | 36.85 |
Polycrystalline dielectric constant
εpoly∞
5.26
|
Polycrystalline dielectric constant
εpoly
17.03
|
Refractive Index n2.29 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KSbSe2 (mp-9576) | 0.3233 | 0.000 | 3 |
TlSbS2 (mp-676540) | 0.4068 | 0.010 | 3 |
KBiO2 (mp-30988) | 0.4077 | 0.000 | 3 |
NaAuSe2 (mp-29139) | 0.5339 | 0.000 | 3 |
RbBiO2 (mp-29521) | 0.5587 | 0.000 | 3 |
LiV2CoO6 (mp-761801) | 0.7008 | 0.173 | 4 |
Li5Fe2Cu3O10 (mp-771522) | 0.7302 | 0.232 | 4 |
Li5Ti2Cu3O10 (mp-780243) | 0.7223 | 0.056 | 4 |
Li2MnCuO4 (mp-776054) | 0.7186 | 0.082 | 4 |
Li3Fe2(CuO4)2 (mp-781767) | 0.7378 | 0.069 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sb S |
Final Energy/Atom-4.1168 eV |
Corrected Energy-34.9460 eV
Uncorrected energy = -32.9340 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Corrected energy = -34.9460 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)