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Ba4As2Br3

Alexandria ALEX

Alex-ID: agm005692479 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba4As2Br3
Alex-ID
agm005692479
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
380.40
ų
Cell a
4.7934
Å
Cell b
4.7933
Å
Cell c
19.1238
Å
α angle
90.02
°
β angle
89.98
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4As2Br3
Ba
4.00 · 44.4%
As
2.00 · 22.2%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
-1.5682
eV/atom
Corrected total energy
-36.1223
eV
Raw total energy
-36.1223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.4151
Total magnetisation
1.1092
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Ba2AsBr Ba3As4 BaBr2

Computed at

2023-06-26 17:28:08.734208

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: agm005692479).

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 agm005692479
data_agm005692479
_cell_length_a     4.79335
_cell_length_b     4.79335
_cell_length_c     19.12383
_cell_angle_alpha  90.02336
_cell_angle_beta   89.97662
_cell_angle_gamma  120.03374
_cell_volume       380.39607
_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 0.33388 0.66612 0.88153 1.00000
  Ba2 Ba 0.99950 0.00050 0.31837 1.00000
  Ba3 Ba 0.00050 0.99950 0.68163 1.00000
  Ba4 Ba 0.66612 0.33388 0.11847 1.00000
  As1 As 0.66718 0.33282 0.79205 1.00000
  As2 As 0.33282 0.66718 0.20795 1.00000
  Br1 Br 0.66619 0.33380 0.40428 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.33381 0.66620 0.59572 1.00000
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