Final Magnetic Moment0.001 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-0.484 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density5.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiBr3 + Bi + GaBr2 |
Band Gap1.587 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 149.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 149.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 149.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 149.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 149.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 0 1> | 149.9 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs3NO4 (mp-778950) | 0.4621 | 0.023 | 3 |
Ga(SbCl)4 (mp-31251) | 0.2071 | 0.014 | 3 |
Pb3SO6 (mp-559143) | 0.4642 | 0.004 | 3 |
Ga(BiCl)4 (mp-569237) | 0.4160 | 0.000 | 3 |
Ga(SbBr)4 (mp-567352) | 0.2023 | 0.016 | 3 |
RbPPbS4 (mp-638009) | 0.5242 | 0.000 | 4 |
RbEuPO4 (mp-18169) | 0.5159 | 0.014 | 4 |
Rb5Th(PS4)3 (mp-572864) | 0.5245 | 0.000 | 4 |
CsPPbS4 (mp-562569) | 0.4838 | 0.000 | 4 |
Na6P4Pb3S16 (mp-560831) | 0.5580 | 0.000 | 4 |
Ga2I3 (mp-636675) | 0.7138 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.6449 | 0.011 | 2 |
SiI2 (mp-541053) | 0.7328 | 0.026 | 2 |
VCl4 (mp-570763) | 0.7352 | 0.004 | 2 |
FeH24C8(NCl2)2 (mp-600165) | 0.6841 | 0.139 | 5 |
KBiS(ClO2)2 (mp-23645) | 0.6236 | 0.000 | 5 |
K2Sb2S(O2F3)2 (mp-557470) | 0.5702 | 0.000 | 5 |
CuTe4H12C4N (mp-570909) | 0.6533 | 0.095 | 5 |
AgH4WS4N (mp-643431) | 0.6186 | 0.020 | 5 |
BH11C4NClF4 (mp-559235) | 0.7002 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.7169 | 0.111 | 6 |
KSn2H36C12(Se2N)3 (mp-708999) | 0.6742 | 0.088 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Bi Br |
Final Energy/Atom-3.2768 eV |
Corrected Energy-235.9315 eV
-235.9315 eV = -235.9315 eV (uncorrected energy)
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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)