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Ba2FeClF5

Alexandria ALEX

Alex-ID: agm005167933 · Space group: I4mm (#107)

Basic Information

Formula
Ba2FeClF5
Alex-ID
agm005167933
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
171.33
ų
Cell a
6.2773
Å
Cell b
6.2773
Å
Cell c
6.2773
Å
α angle
87.76
°
β angle
121.30
°
γ angle
121.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2FeClF5
Ba
2.00 · 22.2%
Fe
1.00 · 11.1%
Cl
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2735
eV/atom
Formation energy
-3.2330
eV/atom
Corrected total energy
-49.7615
eV
Raw total energy
-47.0285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7251
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

BaF2 BaClF FeF2

Computed at

2023-01-20 11:53:01.388515

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: agm005167933).

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 agm005167933
data_agm005167933
_cell_length_a     6.27726
_cell_length_b     6.27726
_cell_length_c     6.27726
_cell_angle_alpha  87.76498
_cell_angle_beta   121.29867
_cell_angle_gamma  121.29867
_cell_volume       171.32728
_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 0.50000 0.30553 0.80553 1.00000
  Ba2 Ba 0.50000 0.80553 0.30553 1.00000
  Fe1 Fe 0.00000 0.00549 0.00549 1.00000
  Cl1 Cl 1.00000 0.71882 0.71882 1.00000
  F1 F 0.46858 0.21692 0.21692 1.00000
  F2 F 0.53142 0.74834 0.74834 1.00000
  F3 F 1.00000 0.74834 0.21692 1.00000
  F4 F 1.00000 0.21692 0.74834 1.00000
  F5 F 1.00000 0.23418 0.23418 1.00000
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