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Ba8Bi3HI4

Alexandria ALEX

Alex-ID: agm006736992 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba8Bi3HI4
Alex-ID
agm006736992
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
719.93
ų
Cell a
10.0895
Å
Cell b
10.0895
Å
Cell c
10.0895
Å
α angle
59.62
°
β angle
59.62
°
γ angle
59.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Bi3HI4
Ba
8.00 · 50.0%
Bi
3.00 · 18.8%
H
1.00 · 6.3%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-1.1423
eV/atom
Corrected total energy
-54.7420
eV
Raw total energy
-54.7420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
8.0601
Total magnetisation
-0.0042
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Ba2BiI BaHI Ba

Computed at

2024-03-16 09:27:49.007967

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: agm006736992).

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 agm006736992
data_agm006736992
_cell_length_a     10.08949
_cell_length_b     10.08949
_cell_length_c     10.08949
_cell_angle_alpha  59.61643
_cell_angle_beta   59.61643
_cell_angle_gamma  59.61643
_cell_volume       719.92940
_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 0.75936 0.25645 0.75936 1.00000
  Ba2 Ba 0.75936 0.75936 0.25645 1.00000
  Ba3 Ba 0.74363 0.74363 0.74363 1.00000
  Ba4 Ba 0.25645 0.75936 0.75936 1.00000
  Ba5 Ba 0.74355 0.24064 0.24064 1.00000
  Ba6 Ba 0.25637 0.25637 0.25637 1.00000
  Ba7 Ba 0.24064 0.24064 0.74355 1.00000
  Ba8 Ba 0.24064 0.74355 0.24064 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.50000 0.00000 0.00000 1.00000
  I3 I 0.00000 0.00000 0.50000 1.00000
  I4 I 0.00000 0.50000 0.00000 1.00000
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