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Ba8As4Cl3

Alexandria ALEX

Alex-ID: agm044212055 · Space group: R-3m (#166)

Basic Information

Formula
Ba8As4Cl3
Alex-ID
agm044212055
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
607.01
ų
Cell a
9.4475
Å
Cell b
9.4475
Å
Cell c
9.4475
Å
α angle
60.80
°
β angle
60.80
°
γ angle
60.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8As4Cl3
Ba
8.00 · 53.3%
As
4.00 · 26.7%
Cl
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-1.6476
eV/atom
Corrected total energy
-62.4553
eV
Raw total energy
-62.4553
eV

Electronic Structure

Indirect band gap
0.0782
eV
Direct band gap
0.6359
eV
DOS at Fermi level
1.6502
Total magnetisation
0.9997
μB

Additional Information

Prototype ID

A3B4C8_144_spg12

Decomposition

Ba8As5Cl Ba2AsCl Ba

Computed at

2024-09-26 00:41:02.260812

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: agm044212055).

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 agm044212055
data_agm044212055
_cell_length_a     9.44747
_cell_length_b     9.44747
_cell_length_c     9.44747
_cell_angle_alpha  60.79936
_cell_angle_beta   60.79936
_cell_angle_gamma  60.79936
_cell_volume       607.00522
_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 0.74240 0.74240 0.74240 1.00000
  Ba2 Ba 0.25760 0.25760 0.25760 1.00000
  Ba3 Ba 0.74357 0.24160 0.24160 1.00000
  Ba4 Ba 0.25643 0.75840 0.75840 1.00000
  Ba5 Ba 0.24160 0.74357 0.24160 1.00000
  Ba6 Ba 0.75840 0.25643 0.75840 1.00000
  Ba7 Ba 0.24160 0.24160 0.74357 1.00000
  Ba8 Ba 0.75840 0.75840 0.25643 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  As4 As 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.50000 0.00000 1.00000
  Cl3 Cl 0.00000 0.00000 0.50000 1.00000
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