Final Magnetic Moment0.010 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-2.195 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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 ToSb2BrF15 |
Band Gap0.000 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 316.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 80.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 316.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 240.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 237.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 240.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 160.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 240.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 316.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 237.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 160.5 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 158.1 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 160.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 237.1 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 237.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 240.8 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 160.5 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 316.2 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 240.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 316.2 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 316.2 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 80.3 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 240.8 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 240.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 237.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 240.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 240.8 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 80.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 160.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 160.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 160.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 160.5 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 237.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 240.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 240.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 160.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 160.5 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 240.8 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 160.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 240.8 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 160.5 |
ZnO (mp-2133) | <1 0 0> | <0 1 1> | 225.3 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 240.8 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 160.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 240.8 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 160.5 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 240.8 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 160.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BiKrF7 (mp-30012) | 0.5231 | 0.000 | 3 |
SbCl4F (mp-23412) | 0.5156 | 0.000 | 3 |
Sb2BrF15 (mp-30213) | 0.1855 | 0.000 | 3 |
As(IF2)3 (mp-27445) | 0.4743 | 0.000 | 3 |
NbSbF10 (mp-27472) | 0.4881 | 0.000 | 3 |
AsXe2O4F9 (mp-672342) | 0.5581 | 0.319 | 4 |
OsC4(ClO2)2 (mp-555997) | 0.5589 | 0.099 | 4 |
CuSb2(XeF5)4 (mp-554497) | 0.5715 | 0.000 | 4 |
OsC4(ClO2)2 (mp-638236) | 0.5560 | 0.060 | 4 |
SbMoOF9 (mp-567264) | 0.4544 | 0.000 | 4 |
TaF5 (mp-561197) | 0.3998 | 0.000 | 2 |
MoF5 (mp-555649) | 0.4313 | 0.078 | 2 |
UO5 (mp-1072461) | 0.5389 | 0.580 | 2 |
NbF5 (mp-18687) | 0.3930 | 0.000 | 2 |
MoF5 (mp-608126) | 0.4261 | 0.078 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.6411 | 0.080 | 5 |
Rb2PtC4(BrN2)2 (mp-571526) | 0.5181 | 0.219 | 5 |
K2PtC4(BrN2)2 (mp-568299) | 0.5224 | 0.225 | 5 |
Sb2OsC4(OF3)4 (mp-559010) | 0.5823 | 0.057 | 5 |
Tl2FeC5N6O (mp-654305) | 0.6303 | 0.465 | 5 |
K3WC4N4OF (mp-651173) | 0.7004 | 0.255 | 6 |
Sb4IrC5ClO5F22 (mp-555612) | 0.7292 | 0.108 | 6 |
Tl2HPtC5N5O (mp-601902) | 0.7230 | 0.248 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Br F |
Final Energy/Atom-3.9287 eV |
Corrected Energy-310.5873 eV
Uncorrected energy = -282.8673 eV
Composition-based energy adjustment (-0.462 eV/atom x 60.0 atoms) = -27.7200 eV
Corrected energy = -310.5873 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)