Tags: Dicesium tetrabismuthate(III)

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
-1.701 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.

6.77 g/cm3

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

Decomposes To
Band Gap
2.673 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
C2/c [15]
-C 2yc
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
LaCrCoO6 (mvc-10018) 4 0.7957
NaYTiO4 (mp-18005) 4 0.7871
K2TeClF5 (mp-554532) 4 0.7892
UTl2(TeO4)2 (mp-556389) 4 0.7977
LiVOF3 (mp-765498) 4 0.7956
IO2 (mp-23170) 2 0.8204
I2O5 (mp-23261) 2 0.8064
In2O3 (mp-644741) 2 0.8352
Mo15Se19 (mp-743270) 2 0.7918
TeO2 (mp-2125) 2 0.8591
Bi2TeO5 (mp-23334) 3 0.6753
Sn4SF6 (mp-1013750) 3 0.6859
K2Sb4S7 (mp-27749) 3 0.5945
Rb2Bi4O7 (mp-556735) 3 0.2727
KSb3O5 (mp-31001) 3 0.6946
LaZnCrBiO6 (mvc-9918) 5 0.7640
YTi3Se2ClO8 (mvc-1471) 5 0.8005
Ca5Si2HO9F (mp-695314) 5 0.8562
DyCuTe2ClO6 (mp-554882) 5 0.8578
ErCuTe2ClO6 (mp-555884) 5 0.8486
B (mp-632401) 1 1.0403
Ge (mp-148) 1 1.1867
B (mp-541848) 1 0.8861
Si (mp-676011) 1 1.0969
S (mp-608100) 1 1.1001
RbH6C2S2NO4 (mp-24180) 6 1.0234
AgH8C4S3(OF)3 (mp-605808) 6 1.1116
CsC2S2N(O2F3)2 (mp-573066) 6 1.1948
KH6C2S2NO4 (mp-24179) 6 1.0924
NaCa3MgFe(Si2O7)2 (mp-744149) 6 1.1820
Na2H4PtC4Br2(N2O)2 (mp-706285) 7 1.4247
SnH21C7S4N(O3F)2 (mp-554187) 7 1.3260
PH9C3S2NClO4 (mp-559704) 7 1.4314
CsCu3As8H24C8(IO2)4 (mp-605196) 7 1.3740
PH6C2S2N(ClO2)2 (mp-555563) 7 1.3394
NaCa3UH16C3SO25F (mp-707264) 8 1.9474
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.0755
FeP2H24C8S4NClO4 (mp-744839) 8 1.4492
CoP2H24C8S4NClO4 (mp-746679) 8 1.4497
GaCoPH18C9NCl2O3 (mp-605176) 8 1.4883
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: Cs_sv Bi O
Final Energy/Atom
-5.3069 eV
Corrected Energy
-591.2413 eV
-591.2413 eV = -551.9131 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 95897

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)