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Ba8As3Br4

Alexandria ALEX

Alex-ID: agm005705242 · Space group: R-3m (#166)

Basic Information

Formula
Ba8As3Br4
Alex-ID
agm005705242
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
673.20
ų
Cell a
9.5533
Å
Cell b
9.5533
Å
Cell c
10.1474
Å
α angle
61.92
°
β angle
61.92
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8As3Br4
Ba
8.00 · 53.3%
As
3.00 · 20.0%
Br
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-1.4015
eV/atom
Corrected total energy
-57.0439
eV
Raw total energy
-57.0439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Ba2AsBr Ba BaBr2

Computed at

2023-06-29 17:44:30.330815

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: agm005705242).

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 agm005705242
data_agm005705242
_cell_length_a     9.55325
_cell_length_b     9.55325
_cell_length_c     10.14738
_cell_angle_alpha  61.91853
_cell_angle_beta   61.91852
_cell_angle_gamma  60.00001
_cell_volume       673.20091
_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 0.23389 0.23389 0.29833 1.00000
  Ba2 Ba 0.22284 0.74538 0.28640 1.00000
  Ba3 Ba 0.74538 0.74538 0.28640 1.00000
  Ba4 Ba 0.74538 0.22284 0.28640 1.00000
  Ba5 Ba 0.76611 0.76611 0.70167 1.00000
  Ba6 Ba 0.77716 0.25462 0.71360 1.00000
  Ba7 Ba 0.25462 0.25462 0.71360 1.00000
  Ba8 Ba 0.25462 0.77716 0.71360 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.35952 0.35952 0.92145 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
  Br4 Br 0.64048 0.64048 0.07855 1.00000
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