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Cs3Fe2F7

Alexandria ALEX

Alex-ID: agm002211202 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs3Fe2F7
Alex-ID
agm002211202
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.56
ų
Cell a
4.4038
Å
Cell b
4.4038
Å
Cell c
11.9427
Å
α angle
100.65
°
β angle
100.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Fe2F7
Cs
3.00 · 25.0%
Fe
2.00 · 16.7%
F
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-2.8686
eV/atom
Corrected total energy
-63.8613
eV
Raw total energy
-58.3953
eV

Electronic Structure

Indirect band gap
3.4155
eV
Direct band gap
4.0896
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

Cs7Fe4F15 Cs4Fe3F10

Computed at

2018-11-28 04:59:54

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: agm002211202).

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 agm002211202
data_agm002211202
_cell_length_a     4.40381
_cell_length_b     4.40381
_cell_length_c     11.94273
_cell_angle_alpha  100.64846
_cell_angle_beta   100.64846
_cell_angle_gamma  89.99710
_cell_volume       223.56393
_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 0.31581 0.31581 0.63246 1.00000
  Cs2 Cs 0.68419 0.68419 0.36754 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.09179 0.09179 0.18305 1.00000
  Fe2 Fe 0.90821 0.90821 0.81695 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
  F2 F 0.40742 0.90736 0.81530 1.00000
  F3 F 0.90736 0.40742 0.81530 1.00000
  F4 F 0.59258 0.09264 0.18470 1.00000
  F5 F 0.09264 0.59258 0.18470 1.00000
  F6 F 0.17970 0.17970 0.35883 1.00000
  F7 F 0.82030 0.82030 0.64117 1.00000
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