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Ba6Bi3I2

Alexandria ALEX

Alex-ID: agm005606447 · Space group: C2/m (#12)

Basic Information

Formula
Ba6Bi3I2
Alex-ID
agm005606447
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
572.34
ų
Cell a
8.9593
Å
Cell b
8.9583
Å
Cell c
8.7597
Å
α angle
80.18
°
β angle
70.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Bi3I2
Ba
6.00 · 54.5%
Bi
3.00 · 27.3%
I
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-1.1258
eV/atom
Corrected total energy
-38.6630
eV
Raw total energy
-38.6630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3227
eV
DOS at Fermi level
1.6087
Total magnetisation
0.9990
μB

Additional Information

Prototype ID

A2B3C6_127_spg1

Decomposition

Ba8Bi5I Ba2BiI Ba

Computed at

2023-06-12 11:37:25.006104

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005606447).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005606447
data_agm005606447
_cell_length_a     8.95931
_cell_length_b     8.95825
_cell_length_c     8.75965
_cell_angle_alpha  80.18186
_cell_angle_beta   70.06201
_cell_angle_gamma  59.99611
_cell_volume       572.34065
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.40776 0.66628 0.77674 1.00000
  Ba2 Ba 0.74140 0.00000 0.77714 1.00000
  Ba3 Ba 0.07404 0.33372 0.77674 1.00000
  Ba4 Ba 0.25860 1.00000 0.22286 1.00000
  Ba5 Ba 0.59224 0.33372 0.22326 1.00000
  Ba6 Ba 0.92596 0.66628 0.22326 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.33348 0.33303 1.00000 1.00000
  Bi3 Bi 0.66652 0.66697 0.00000 1.00000
  I1 I 0.16669 0.66662 0.50000 1.00000
  I2 I 0.83331 0.33338 0.50000 1.00000
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