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CsFeF3

Alexandria ALEX

Alex-ID: agm003239702 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
CsFeF3
Alex-ID
agm003239702
Elements
3
Sites
30
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
508.77
ų
Cell a
6.2975
Å
Cell b
6.2975
Å
Cell c
14.8134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsFeF3
Cs
6.00 · 20.0%
Fe
6.00 · 20.0%
F
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.8483
eV/atom
Corrected total energy
-166.9336
eV
Raw total energy
-150.5356
eV

Electronic Structure

Indirect band gap
3.2874
eV
Direct band gap
3.2874
eV
DOS at Fermi level
0.0000
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

ABC3_40_spg15

Decomposition

Cs4Fe3F10 FeF2

Computed at

2021-12-15 01:39:14.295147

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: agm003239702).

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 agm003239702
data_agm003239702
_cell_length_a     6.29750
_cell_length_b     6.29750
_cell_length_c     14.81342
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       508.77043
_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 0.00000 0.00000 0.25000 1.00000
  Cs2 Cs 0.00000 0.00000 0.75000 1.00000
  Cs3 Cs 0.33333 0.66667 0.09614 1.00000
  Cs4 Cs 0.66667 0.33333 0.59614 1.00000
  Cs5 Cs 0.66667 0.33333 0.90386 1.00000
  Cs6 Cs 0.33333 0.66667 0.40386 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.33333 0.66667 0.65262 1.00000
  Fe3 Fe 0.66667 0.33333 0.15262 1.00000
  Fe4 Fe 0.66667 0.33333 0.34738 1.00000
  Fe5 Fe 0.33333 0.66667 0.84738 1.00000
  Fe6 Fe 0.00000 0.00000 0.50000 1.00000
  F1 F 0.33217 0.16608 0.07869 1.00000
  F2 F 0.83392 0.16608 0.42131 1.00000
  F3 F 0.83392 0.66783 0.42131 1.00000
  F4 F 0.33217 0.16608 0.42131 1.00000
  F5 F 0.66783 0.83392 0.92131 1.00000
  F6 F 0.16608 0.33217 0.57869 1.00000
  F7 F 0.52218 0.04436 0.25000 1.00000
  F8 F 0.47782 0.52218 0.75000 1.00000
  F9 F 0.04436 0.52218 0.75000 1.00000
  F10 F 0.95564 0.47782 0.25000 1.00000
  F11 F 0.52218 0.47782 0.25000 1.00000
  F12 F 0.47782 0.95564 0.75000 1.00000
  F13 F 0.83392 0.66783 0.07869 1.00000
  F14 F 0.16608 0.83392 0.57869 1.00000
  F15 F 0.66783 0.83392 0.57869 1.00000
  F16 F 0.16608 0.33217 0.92131 1.00000
  F17 F 0.83392 0.16608 0.07869 1.00000
  F18 F 0.16608 0.83392 0.92131 1.00000
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