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CsFeCuF6

Alexandria ALEX

Alex-ID: agm005251744 · Space group: Imma (#74)

Basic Information

Formula
CsFeCuF6
Alex-ID
agm005251744
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
291.92
ų
Cell a
7.4668
Å
Cell b
7.4668
Å
Cell c
7.4668
Å
α angle
121.70
°
β angle
119.31
°
γ angle
89.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsFeCuF6
Cs
2.00 · 11.1%
Fe
2.00 · 11.1%
Cu
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5648
eV/atom
Corrected total energy
-90.1715
eV
Raw total energy
-84.7055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
8.4106
Total magnetisation
12.0067
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

CsFeCuF6

Computed at

2022-12-12 11:29:02.927319

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: agm005251744).

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 agm005251744
data_agm005251744
_cell_length_a     7.46676
_cell_length_b     7.46676
_cell_length_c     7.46676
_cell_angle_alpha  121.69874
_cell_angle_beta   119.31027
_cell_angle_gamma  89.14101
_cell_volume       291.91963
_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 0.36794 0.61794 0.75000 1.00000
  Cs2 Cs 0.63206 0.38206 0.25000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  F1 F 0.31182 0.06182 0.25000 1.00000
  F2 F 0.93380 0.68380 0.25000 1.00000
  F3 F 0.32947 0.68570 0.25796 1.00000
  F4 F 0.92774 0.07151 0.24204 1.00000
  F5 F 0.32947 0.07151 0.64377 1.00000
  F6 F 0.92774 0.68570 0.85623 1.00000
  F7 F 0.68818 0.93818 0.75000 1.00000
  F8 F 0.06620 0.31620 0.75000 1.00000
  F9 F 0.67053 0.31430 0.74204 1.00000
  F10 F 0.07226 0.92849 0.75796 1.00000
  F11 F 0.67053 0.92849 0.35623 1.00000
  F12 F 0.07226 0.31430 0.14377 1.00000
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