Tags: Pentabismuth tris(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
-1.216 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.

4.28 g/cm3

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

Decomposes To
Band Gap
1.801 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
R3c [167]
-R 3 2"c
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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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.


Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 126.6
MgO (mp-1265) <1 1 1> <0 0 1> 126.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 253.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 126.6
Up to 50 entries displayed.
minimal coincident interface area.


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.

Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
K2SmP2S7 (mp-555587) 4 0.5539
KBi(PS3)2 (mp-557437) 4 0.5824
Nd3Si2ClO8 (mp-560830) 4 0.5891
KBi(PSe3)2 (mp-568802) 4 0.5541
Pr3Si2ClO8 (mp-554826) 4 0.5895
GaBr2 (mp-650841) 2 0.6258
KGa3 (mp-181) 2 0.7986
SiI2 (mp-541053) 2 0.6351
SiBr2 (mp-504902) 2 0.6313
SiI3 (mp-29109) 2 0.6870
Al3Bi5Br12 (mp-645282) 3 0.2626
Ga3Bi5Cl12 (mp-569854) 3 0.1028
Al3Bi5Cl12 (mp-646102) 3 0.1689
GdPO4 (mp-3735) 3 0.4878
SmPO4 (mp-3831) 3 0.4833
NaPr9Si6(SO12)2 (mp-686572) 5 0.7267
CaGdTh(PO4)3 (mp-695308) 5 0.5463
HgH10C3Br3N (mp-571511) 5 0.7523
CuTe4H12C4N (mp-570909) 5 0.7519
Cs2Np2PO4F7 (mp-572986) 5 0.7596
Rb (mp-640416) 1 1.3562
C (mp-1008374) 1 1.4575
S (mp-655141) 1 1.4541
Si (mp-644693) 1 1.3274
Si (mp-676011) 1 1.0926
CsBC3NOF9 (mp-555532) 6 0.8720
Na4Ga3Si3B(HO3)4 (mp-534870) 6 1.0910
NaH12C4S2BrO2 (mp-555975) 6 1.0141
KSn2H36C12(Se2N)3 (mp-708999) 6 0.9037
CoH32C8S4(NO5)2 (mp-656153) 6 1.0931
BaH2C4S4N2(O3F4)3 (mp-554761) 7 1.4693
H16AuC6S2N4ClO4 (mp-705526) 7 1.3318
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.1352
SiPH18C6INCl (mp-738707) 7 1.3050
MnP2H36C12N6(ClO)2 (mp-743961) 7 1.4305
NaCa3UH16C3SO25F (mp-707264) 8 1.8701
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.9520
FeP2H24C8S4NClO4 (mp-744839) 8 1.4604
CoP2H24C8S4NClO4 (mp-746679) 8 1.4330
GaCoPH18C9NCl2O3 (mp-605176) 8 1.4328
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: Cl Ga_d Bi
Final Energy/Atom
-3.3938 eV
Corrected Energy
-135.7536 eV
-135.7536 eV = -135.7536 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 81468

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)