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CsInFeF6

Alexandria ALEX

Alex-ID: agm066416486 · Space group: Imma (#74)

Basic Information

Formula
CsInFeF6
Alex-ID
agm066416486
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
332.51
ų
Cell a
7.7916
Å
Cell b
7.7916
Å
Cell c
7.7916
Å
α angle
122.01
°
β angle
118.62
°
γ angle
89.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInFeF6
Cs
2.00 · 11.1%
In
2.00 · 11.1%
Fe
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-2.9067
eV/atom
Corrected total energy
-93.5440
eV
Raw total energy
-88.0780
eV

Electronic Structure

Indirect band gap
1.9283
eV
Direct band gap
1.9283
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

CsInFeF6

Computed at

2024-10-12 13:06:31.273217

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: agm066416486).

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 agm066416486
data_agm066416486
_cell_length_a     7.79162
_cell_length_b     7.79162
_cell_length_c     7.79162
_cell_angle_alpha  122.00621
_cell_angle_beta   118.62272
_cell_angle_gamma  89.48140
_cell_volume       332.50741
_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 0.64512 0.39512 0.25000 1.00000
  Cs2 Cs 0.35488 0.60488 0.75000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  F1 F 0.06463 0.31463 0.75000 1.00000
  F2 F 0.67683 0.92683 0.75000 1.00000
  F3 F 0.06821 0.32474 0.14856 1.00000
  F4 F 0.67618 0.91965 0.35144 1.00000
  F5 F 0.67618 0.32474 0.75653 1.00000
  F6 F 0.06821 0.91965 0.74347 1.00000
  F7 F 0.93537 0.68537 0.25000 1.00000
  F8 F 0.32317 0.07317 0.25000 1.00000
  F9 F 0.93179 0.67526 0.85144 1.00000
  F10 F 0.32382 0.08035 0.64856 1.00000
  F11 F 0.32382 0.67526 0.24347 1.00000
  F12 F 0.93179 0.08035 0.25653 1.00000
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