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Ba2ClF3

Alexandria ALEX

Alex-ID: agm005812876 · Space group: C2/m (#12)

Basic Information

Formula
Ba2ClF3
Alex-ID
agm005812876
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.66
ų
Cell a
4.2569
Å
Cell b
8.9269
Å
Cell c
10.8035
Å
α angle
101.87
°
β angle
90.00
°
γ angle
103.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ClF3
Ba
6.00 · 33.3%
Cl
3.00 · 16.7%
F
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-3.8190
eV/atom
Corrected total energy
-96.8257
eV
Raw total energy
-96.8257
eV

Electronic Structure

Indirect band gap
5.8213
eV
Direct band gap
5.8863
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1748
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

BaClF BaF2

Computed at

2023-08-17 19:24:31.627658

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: agm005812876).

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 agm005812876
data_agm005812876
_cell_length_a     4.25691
_cell_length_b     8.92693
_cell_length_c     10.80348
_cell_angle_alpha  101.86847
_cell_angle_beta   90.00000
_cell_angle_gamma  103.79395
_cell_volume       389.66110
_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 0.19270 0.38539 0.13830 1.00000
  Ba2 Ba 0.80730 0.61461 0.86170 1.00000
  Ba3 Ba 0.46299 0.92597 0.21145 1.00000
  Ba4 Ba 0.53701 0.07403 0.78855 1.00000
  Ba5 Ba 0.35874 0.71748 0.53932 1.00000
  Ba6 Ba 0.64126 0.28252 0.46068 1.00000
  Cl1 Cl 0.16168 0.32335 0.71053 1.00000
  Cl2 Cl 0.83832 0.67665 0.28947 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  F1 F 0.03962 0.07923 0.31807 1.00000
  F2 F 0.96038 0.92077 0.68193 1.00000
  F3 F 0.21550 0.43100 0.39572 1.00000
  F4 F 0.78450 0.56900 0.60428 1.00000
  F5 F 0.62165 0.24329 0.21064 1.00000
  F6 F 0.37835 0.75671 0.78936 1.00000
  F7 F 0.50000 0.00000 0.50000 1.00000
  F8 F 0.32429 0.64857 0.03264 1.00000
  F9 F 0.67571 0.35143 0.96736 1.00000
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