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BaFe2F10

Alexandria ALEX

Alex-ID: agm018035482 · Space group: P1 (#1)

Basic Information

Formula
BaFe2F10
Alex-ID
agm018035482
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
213.37
ų
Cell a
6.3309
Å
Cell b
6.3848
Å
Cell c
7.5067
Å
α angle
56.83
°
β angle
57.17
°
γ angle
71.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFe2F10
Ba
1.00 · 7.7%
Fe
2.00 · 15.4%
F
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-2.7490
eV/atom
Corrected total energy
-68.7907
eV
Raw total energy
-63.3247
eV

Electronic Structure

Indirect band gap
0.8042
eV
Direct band gap
0.8783
eV
DOS at Fermi level
-0.0466
Total magnetisation
7.9752
μB

Additional Information

Prototype ID

AB2C10_252_spg44

Decomposition

BaF6 BaFeF5 FeF3

Computed at

2025-01-06 15:32:03

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: agm018035482).

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 agm018035482
data_agm018035482
_cell_length_a     6.33089
_cell_length_b     6.38483
_cell_length_c     7.50666
_cell_angle_alpha  56.83009
_cell_angle_beta   57.16675
_cell_angle_gamma  71.85557
_cell_volume       213.36681
_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 0.42188 0.50436 0.53596 1.00000
  Fe1 Fe 0.99410 0.99604 0.75554 1.00000
  Fe2 Fe 0.00504 0.01096 0.24228 1.00000
  F1 F 0.02158 0.14608 0.91974 1.00000
  F2 F 0.01604 0.86071 0.55676 1.00000
  F3 F 0.24472 0.23217 0.07638 1.00000
  F4 F 0.76803 0.76952 0.02878 1.00000
  F5 F 0.24734 0.77456 0.78902 1.00000
  F6 F 0.24329 0.77507 0.19445 1.00000
  F7 F 0.74320 0.21552 0.71306 1.00000
  F8 F 0.76496 0.23844 0.30665 1.00000
  F9 F 0.22278 0.22810 0.48368 1.00000
  F10 F 0.76319 0.79229 0.39771 1.00000
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