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Ba6P2Cl3O

Alexandria ALEX

Alex-ID: agm004596038 · Space group: C2/m (#12)

Basic Information

Formula
Ba6P2Cl3O
Alex-ID
agm004596038
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.83
ų
Cell a
7.7100
Å
Cell b
7.7100
Å
Cell c
8.0588
Å
α angle
99.23
°
β angle
99.23
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6P2Cl3O
Ba
6.00 · 50.0%
P
2.00 · 16.7%
Cl
3.00 · 25.0%
O
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-2.0133
eV/atom
Corrected total energy
-55.2357
eV
Raw total energy
-54.5334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ba2Cl2O Ba2PCl BaO Ba

Computed at

2022-06-28 14:30:35.219864

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: agm004596038).

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 agm004596038
data_agm004596038
_cell_length_a     7.70999
_cell_length_b     7.70999
_cell_length_c     8.05882
_cell_angle_alpha  99.23179
_cell_angle_beta   99.23179
_cell_angle_gamma  120.02197
_cell_volume       392.83070
_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 0.92785 0.61649 0.78422 1.00000
  Ba2 Ba 0.76192 0.76192 0.21494 1.00000
  Ba3 Ba 0.07215 0.38351 0.21578 1.00000
  Ba4 Ba 0.61649 0.92785 0.78422 1.00000
  Ba5 Ba 0.23808 0.23808 0.78506 1.00000
  Ba6 Ba 0.38351 0.07215 0.21578 1.00000
  P1 P 0.33376 0.66624 0.00000 1.00000
  P2 P 0.66624 0.33376 0.00000 1.00000
  Cl1 Cl 0.17270 0.82730 0.50000 1.00000
  Cl2 Cl 0.82730 0.17270 0.50000 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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