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Ba6P3BrCl2

Alexandria ALEX

Alex-ID: agm077725874 · Space group: C2/m (#12)

Basic Information

Formula
Ba6P3BrCl2
Alex-ID
agm077725874
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
444.90
ų
Cell a
8.1112
Å
Cell b
8.1112
Å
Cell c
8.2625
Å
α angle
80.59
°
β angle
99.41
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6P3BrCl2
Ba
6.00 · 50.0%
P
3.00 · 25.0%
Br
1.00 · 8.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.7264
eV/atom
Corrected total energy
-52.6638
eV
Raw total energy
-52.6638
eV

Electronic Structure

Indirect band gap
1.3571
eV
Direct band gap
1.3825
eV
DOS at Fermi level
-0.0027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ba2PBr Ba2PCl

Computed at

2025-01-10 01:42:32

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: agm077725874).

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 agm077725874
data_agm077725874
_cell_length_a     8.11121
_cell_length_b     8.11121
_cell_length_c     8.26251
_cell_angle_alpha  80.59127
_cell_angle_beta   99.40873
_cell_angle_gamma  60.00047
_cell_volume       444.90424
_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 0.56912 0.09400 0.21835 1.00000
  Ba2 Ba 0.43088 0.90600 0.78165 1.00000
  Ba3 Ba 0.09400 0.56912 0.78165 1.00000
  Ba4 Ba 0.90600 0.43088 0.21835 1.00000
  Ba5 Ba 0.24246 0.75754 0.21750 1.00000
  Ba6 Ba 0.75754 0.24246 0.78250 1.00000
  P1 P 0.83409 0.83409 0.00000 1.00000
  P2 P 0.16591 0.16591 0.00000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.66731 0.66731 0.50000 1.00000
  Cl2 Cl 0.33269 0.33269 0.50000 1.00000
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