Tags: Octabismuth bis(tetrachlorogallate)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Formation Energy / Atom
-0.915 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

5.34 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Band Gap
1.423 eV

In 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.

Space Group

Hermann Mauguin
P63 [173]
P 6c
Point Group
Crystal System

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra


Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.


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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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
K2SmP2S7 (mp-555587) 4 0.4772
K2LaP2S7 (mp-542081) 4 0.6052
Rb3Er3(PS4)4 (mp-583084) 4 0.5959
K2NdP2S7 (mp-16690) 4 0.6009
Rb5Th(PS4)3 (mp-572864) 4 0.6072
GaBr2 (mp-650841) 2 0.6761
CBr4 (mp-680422) 2 0.7564
SiI2 (mp-541053) 2 0.6489
SiI2 (mp-567711) 2 0.7462
SiBr2 (mp-504902) 2 0.6337
Al3Bi5I12 (mp-645326) 3 0.5664
Ga(SbCl)4 (mp-31251) 3 0.5559
Ga(SbBr)4 (mp-567352) 3 0.5492
TlGaBr4 (mp-569348) 3 0.6260
Ba3(PSe4)2 (mp-571415) 3 0.5976
CaGdTh(PO4)3 (mp-695308) 5 0.6833
HgH10C3Br3N (mp-571511) 5 0.6408
HgH10C3I3N (mp-569533) 5 0.6835
CuTe4H12C4N (mp-570909) 5 0.7020
GaH12C4NCl3 (mp-600257) 5 0.7293
Rb (mp-640416) 1 1.5182
S (mp-655141) 1 1.4414
Si (mp-644693) 1 1.3207
Si (mp-676011) 1 1.1715
S (mp-608100) 1 1.4216
NaCaBeSi2O6F (mp-560721) 6 0.9732
BH11C4BrNF4 (mp-554318) 6 0.9609
BH11C4NClF4 (mp-559235) 6 0.9591
KSn2H36C12(Se2N)3 (mp-708999) 6 0.7562
CoH32C8S4(NO5)2 (mp-656153) 6 0.8941
H16AuC6S2N4ClO4 (mp-705526) 7 1.3724
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.9412
SiPH18C6INCl (mp-738707) 7 1.2468
Cu3As4H18C8I3(NO2)2 (mp-542554) 7 1.4478
CsCu3As8H24C8(IO2)4 (mp-605196) 7 1.3539
NaCa3UH16C3SO25F (mp-707264) 8 1.8108
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.8934
FeP2H24C8S4NClO4 (mp-744839) 8 1.1509
CoP2H24C8S4NClO4 (mp-746679) 8 1.1360
GaCoPH18C9NCl2O3 (mp-605176) 8 1.3851
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: Ga_d Bi Cl
Final Energy/Atom
-3.5345 eV
Corrected Energy
-381.7305 eV
-381.7305 eV = -381.7305 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 414090

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)