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-1.790 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. |
Density3.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.599 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 166.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 248.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 250.1 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 166.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 248.7 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 166.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 185.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 166.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 248.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 248.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 219.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 109.6 |
C (mp-66) | <1 0 0> | <1 1 0> | 166.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 165.8 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 150.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 248.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 248.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 219.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 248.7 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 248.7 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 165.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 248.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 250.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 109.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 165.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 165.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 150.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 248.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 248.7 |
Au (mp-81) | <1 1 0> | <0 0 1> | 248.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 248.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 250.1 |
C (mp-48) | <1 1 1> | <0 1 1> | 137.4 |
WSe2 (mp-1821) | <1 0 0> | <1 0 1> | 150.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 0> | 166.3 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 219.2 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 150.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 165.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 248.7 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 166.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 125.0 |
Al2O3 (mp-1143) | <1 1 0> | <0 1 0> | 109.6 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.03676 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.02029 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.05400 |
Piezoelectric Modulus ‖eij‖max0.05400 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.75 | 0.00 | 0.00 |
0.00 | 2.73 | 0.00 |
0.00 | 0.00 | 2.43 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.23 | 0.00 | 0.00 |
0.00 | 6.86 | 0.00 |
0.00 | 0.00 | 5.47 |
Polycrystalline dielectric constant
εpoly∞
2.64
|
Polycrystalline dielectric constant
εpoly
6.19
|
Refractive Index n1.62 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
As(IF3)2 (mp-558244) | 0.4751 | 0.000 | 3 |
Ir(Cl2F3)2 (mp-29870) | 0.4820 | 0.000 | 3 |
AsI5F6 (mp-31020) | 0.4470 | 0.000 | 3 |
Nb2SeF14 (mp-27312) | 0.4901 | 0.000 | 3 |
Sb(IF3)2 (mp-28431) | 0.4780 | 0.000 | 3 |
SbTe(IF2)3 (mp-554942) | 0.3506 | 0.043 | 4 |
TeAs(IF2)3 (mp-555034) | 0.3647 | 0.084 | 4 |
TeAs(BrF2)3 (mp-557570) | 0.3959 | 0.026 | 4 |
AsSe(ClF2)3 (mp-554706) | 0.3305 | 0.000 | 4 |
SbS(BrF2)3 (mp-560639) | 0.2364 | 0.001 | 4 |
MoF5 (mvc-3781) | 0.5695 | 0.050 | 2 |
BiF5 (mvc-3518) | 0.5374 | 0.004 | 2 |
SbF4 (mp-556425) | 0.4841 | 0.000 | 2 |
WF5 (mvc-3816) | 0.5757 | 0.016 | 2 |
SbF5 (mvc-3453) | 0.5738 | 0.000 | 2 |
Rb2NaCr(CN)6 (mp-17509) | 0.5850 | 0.155 | 5 |
HgSb4C2(OF11)2 (mp-556903) | 0.5597 | 0.080 | 5 |
Sb4OsC6(O3F11)2 (mp-558754) | 0.5794 | 0.084 | 5 |
Sb4RuC6(O3F11)2 (mp-555952) | 0.5807 | 0.092 | 5 |
FeSb4C6(O3F11)2 (mp-19590) | 0.5860 | 0.237 | 5 |
Sb4IrC5ClO5F22 (mp-555612) | 0.6692 | 0.108 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Se Br F |
Final Energy/Atom-3.7049 eV |
Corrected Energy-163.0160 eV
-163.0160 eV = -163.0160 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)