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Ba6P3Br2Cl

Alexandria ALEX

Alex-ID: agm084413656 · Space group: C2/m (#12)

Basic Information

Formula
Ba6P3Br2Cl
Alex-ID
agm084413656
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
453.09
ų
Cell a
8.1361
Å
Cell b
8.1361
Å
Cell c
8.3566
Å
α angle
80.65
°
β angle
99.35
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6P3Br2Cl
Ba
6.00 · 50.0%
P
3.00 · 25.0%
Br
2.00 · 16.7%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.6447
eV/atom
Corrected total energy
-52.1025
eV
Raw total energy
-52.1025
eV

Electronic Structure

Indirect band gap
1.3733
eV
Direct band gap
1.3992
eV
DOS at Fermi level
-0.0017
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C3D6_529_spg12

Decomposition

Ba2PBr Ba2PCl

Computed at

2025-03-09 04:53:29

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: agm084413656).

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 agm084413656
data_agm084413656
_cell_length_a     8.13609
_cell_length_b     8.13609
_cell_length_c     8.35658
_cell_angle_alpha  80.64581
_cell_angle_beta   99.35419
_cell_angle_gamma  60.00973
_cell_volume       453.09456
_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 0.57482 0.09511 0.71445 1.00000
  Ba2 Ba 0.42518 0.90489 0.28555 1.00000
  Ba3 Ba 0.09511 0.57482 0.28555 1.00000
  Ba4 Ba 0.90489 0.42518 0.71445 1.00000
  Ba5 Ba 0.23511 0.76489 0.71522 1.00000
  Ba6 Ba 0.76489 0.23511 0.28478 1.00000
  P1 P 0.83265 0.83265 0.50000 1.00000
  P2 P 0.16735 0.16735 0.50000 1.00000
  P3 P 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.66632 0.66632 0.00000 1.00000
  Br2 Br 0.33368 0.33368 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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