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Ba8P3Br4Cl

Alexandria ALEX

Alex-ID: agm004715744 · Space group: R-3m (#166)

Basic Information

Formula
Ba8P3Br4Cl
Alex-ID
agm004715744
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
594.24
ų
Cell a
9.3515
Å
Cell b
9.5240
Å
Cell c
9.3515
Å
α angle
119.40
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8P3Br4Cl
Ba
8.00 · 50.0%
P
3.00 · 18.8%
Br
4.00 · 25.0%
Cl
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-1.6483
eV/atom
Corrected total energy
-65.9302
eV
Raw total energy
-65.9302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
6.5675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ba2PBr BaBrCl Ba

Computed at

2023-02-05 03:28:10.454663

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: agm004715744).

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 agm004715744
data_agm004715744
_cell_length_a     9.35147
_cell_length_b     9.52404
_cell_length_c     9.35154
_cell_angle_alpha  119.39851
_cell_angle_beta   119.99973
_cell_angle_gamma  90.00000
_cell_volume       594.23714
_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 0.24668 0.72018 0.97346 1.00000
  Ba2 Ba 0.24675 0.72027 0.49350 1.00000
  Ba3 Ba 0.26052 0.28153 0.52103 1.00000
  Ba4 Ba 0.72678 0.72018 0.97346 1.00000
  Ba5 Ba 0.27322 0.27982 0.02654 1.00000
  Ba6 Ba 0.73948 0.71847 0.47897 1.00000
  Ba7 Ba 0.75325 0.27973 0.50650 1.00000
  Ba8 Ba 0.75332 0.27982 0.02654 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
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