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Ba6As3ICl2

Alexandria ALEX

Alex-ID: agm077605986 · Space group: C2/m (#12)

Basic Information

Formula
Ba6As3ICl2
Alex-ID
agm077605986
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
476.90
ų
Cell a
8.3130
Å
Cell b
8.3130
Å
Cell c
8.4362
Å
α angle
80.53
°
β angle
99.47
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6As3ICl2
Ba
6.00 · 50.0%
As
3.00 · 25.0%
I
1.00 · 8.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-1.7083
eV/atom
Corrected total energy
-50.0420
eV
Raw total energy
-50.0420
eV

Electronic Structure

Indirect band gap
1.2943
eV
Direct band gap
1.3197
eV
DOS at Fermi level
-0.0063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ba2AsCl Ba2AsI

Computed at

2025-01-09 01:49:33

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: agm077605986).

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 agm077605986
data_agm077605986
_cell_length_a     8.31296
_cell_length_b     8.31296
_cell_length_c     8.43621
_cell_angle_alpha  80.53361
_cell_angle_beta   99.46639
_cell_angle_gamma  60.02036
_cell_volume       476.90150
_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 0.43594 0.90658 0.78122 1.00000
  Ba2 Ba 0.56406 0.09342 0.21878 1.00000
  Ba3 Ba 0.90658 0.43594 0.21878 1.00000
  Ba4 Ba 0.09342 0.56406 0.78122 1.00000
  Ba5 Ba 0.24768 0.75232 0.21733 1.00000
  Ba6 Ba 0.75232 0.24768 0.78267 1.00000
  As1 As 0.83558 0.83558 0.00000 1.00000
  As2 As 0.16442 0.16442 0.00000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  I1 I 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.66820 0.66820 0.50000 1.00000
  Cl2 Cl 0.33180 0.33180 0.50000 1.00000
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