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Ba6As2Se3Br

Alexandria ALEX

Alex-ID: agm004596643 · Space group: C2/m (#12)

Basic Information

Formula
Ba6As2Se3Br
Alex-ID
agm004596643
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
458.24
ų
Cell a
4.6593
Å
Cell b
9.7120
Å
Cell c
10.6813
Å
α angle
103.38
°
β angle
102.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6As2Se3Br
Ba
6.00 · 50.0%
As
2.00 · 16.7%
Se
3.00 · 25.0%
Br
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-1.6634
eV/atom
Corrected total energy
-52.9414
eV
Raw total energy
-52.9414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
10.0914
Total magnetisation
0.8933
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

BaAs Ba2AsBr BaSe

Computed at

2022-06-26 07:05:01.754880

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: agm004596643).

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 agm004596643
data_agm004596643
_cell_length_a     4.65926
_cell_length_b     9.71198
_cell_length_c     10.68129
_cell_angle_alpha  103.38403
_cell_angle_beta   102.59769
_cell_angle_gamma  90.00000
_cell_volume       458.23888
_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 0.32652 0.91239 0.65305 1.00000
  Ba2 Ba 0.66923 0.58500 0.33845 1.00000
  Ba3 Ba 0.67348 0.08761 0.34695 1.00000
  Ba4 Ba 0.00204 0.26742 0.00408 1.00000
  Ba5 Ba 0.99796 0.73258 0.99592 1.00000
  Ba6 Ba 0.33077 0.41500 0.66155 1.00000
  As1 As 0.83654 0.67156 0.67308 1.00000
  As2 As 0.16346 0.32844 0.32692 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83790 0.16421 0.67581 1.00000
  Se3 Se 0.16210 0.83579 0.32419 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
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