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Ca4BrCl12

Alexandria ALEX

Alex-ID: agm099409649 · Space group: P1 (#1)

Basic Information

Formula
Ca4BrCl12
Alex-ID
agm099409649
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
554.94
ų
Cell a
5.3104
Å
Cell b
9.7352
Å
Cell c
11.6276
Å
α angle
108.87
°
β angle
77.39
°
γ angle
92.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4BrCl12
Ca
4.00 · 23.5%
Br
1.00 · 5.9%
Cl
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-2.0087
eV/atom
Corrected total energy
-58.8759
eV
Raw total energy
-58.8759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1555_spg1

Decomposition

CaCl4 BrCl CaCl2

Computed at

2025-04-13 11:41:32

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: agm099409649).

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 agm099409649
data_agm099409649
_cell_length_a     5.31044
_cell_length_b     9.73524
_cell_length_c     11.62756
_cell_angle_alpha  108.86822
_cell_angle_beta   77.38586
_cell_angle_gamma  92.81526
_cell_volume       554.94487
_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
  Ca1 Ca 0.92390 0.98568 0.00362 1.00000
  Ca2 Ca 0.99188 0.52269 0.08745 1.00000
  Ca3 Ca 0.19640 0.00086 0.36669 1.00000
  Ca4 Ca 0.64161 0.31781 0.43759 1.00000
  Br1 Br 0.50927 0.68737 0.79509 1.00000
  Cl1 Cl 0.50703 0.55472 0.06873 1.00000
  Cl2 Cl 0.03819 0.23739 0.97028 1.00000
  Cl3 Cl 0.08973 0.82899 0.52632 1.00000
  Cl4 Cl 0.64396 0.05068 0.46885 1.00000
  Cl5 Cl 0.48579 0.95333 0.89129 1.00000
  Cl6 Cl 0.52510 0.43475 0.70697 1.00000
  Cl7 Cl 0.55331 0.12515 0.21069 1.00000
  Cl8 Cl 0.41764 0.68854 0.43747 1.00000
  Cl9 Cl 0.00143 0.70485 0.81367 1.00000
  Cl10 Cl 0.12280 0.29644 0.47888 1.00000
  Cl11 Cl 0.03329 0.83876 0.15676 1.00000
  Cl12 Cl 0.81866 0.52198 0.32965 1.00000
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