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Ba4AsBr2Cl

Alexandria ALEX

Alex-ID: agm004813985 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ba4AsBr2Cl
Alex-ID
agm004813985
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
298.99
ų
Cell a
4.7331
Å
Cell b
8.0786
Å
Cell c
8.2874
Å
α angle
109.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4AsBr2Cl
Ba
4.00 · 50.0%
As
1.00 · 12.5%
Br
2.00 · 25.0%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-1.7229
eV/atom
Corrected total energy
-30.7236
eV
Raw total energy
-30.7236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
3.4813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ba2AsBr BaBrCl Ba

Computed at

2022-07-13 13:21:41.600438

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: agm004813985).

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 agm004813985
data_agm004813985
_cell_length_a     4.73313
_cell_length_b     8.07863
_cell_length_c     8.28737
_cell_angle_alpha  109.34724
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.99074
_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 0.50000 0.25318 0.23161 1.00000
  Ba2 Ba 0.50000 0.74682 0.76839 1.00000
  Ba3 Ba 0.00000 0.26475 0.77289 1.00000
  Ba4 Ba 0.00000 0.73525 0.22711 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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