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Cs2BaFe3F12

Alexandria ALEX

Alex-ID: agm030370753 · Space group: C2/m (#12)

Basic Information

Formula
Cs2BaFe3F12
Alex-ID
agm030370753
Elements
4
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.55
ų
Cell a
7.7895
Å
Cell b
7.7895
Å
Cell c
7.8010
Å
α angle
58.26
°
β angle
121.74
°
γ angle
120.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2BaFe3F12
Cs
2.00 · 11.1%
Ba
1.00 · 5.6%
Fe
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-3.1167
eV/atom
Corrected total energy
-102.1716
eV
Raw total energy
-93.9726
eV

Electronic Structure

Indirect band gap
1.3462
eV
Direct band gap
1.3485
eV
DOS at Fermi level
-0.0011
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

CsBa2Fe2F11 Cs2FeF5 CsFe2F6 BaF2

Computed at

2025-03-03 06:09:53

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: agm030370753).

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 agm030370753
data_agm030370753
_cell_length_a     7.78952
_cell_length_b     7.78952
_cell_length_c     7.80098
_cell_angle_alpha  58.26050
_cell_angle_beta   121.73950
_cell_angle_gamma  120.45718
_cell_volume       324.55050
_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
  Cs1 Cs 0.60885 0.39115 0.84225 1.00000
  Cs2 Cs 0.39115 0.60885 0.15775 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  F1 F 0.14782 0.42626 0.80705 1.00000
  F2 F 0.31200 0.10452 0.48794 1.00000
  F3 F 0.25107 0.74893 0.42691 1.00000
  F4 F 0.11240 0.88760 0.82260 1.00000
  F5 F 0.89548 0.68800 0.48794 1.00000
  F6 F 0.57374 0.85218 0.80705 1.00000
  F7 F 0.85218 0.57374 0.19295 1.00000
  F8 F 0.68800 0.89548 0.51206 1.00000
  F9 F 0.74893 0.25107 0.57309 1.00000
  F10 F 0.88760 0.11240 0.17740 1.00000
  F11 F 0.10452 0.31200 0.51206 1.00000
  F12 F 0.42626 0.14782 0.19295 1.00000
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