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CsRb2FeCl5

Alexandria ALEX

Alex-ID: agm005176734 · Space group: I4/mcm (#140)

Basic Information

Formula
CsRb2FeCl5
Alex-ID
agm005176734
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
604.85
ų
Cell a
9.1139
Å
Cell b
9.1139
Å
Cell c
9.7240
Å
α angle
117.95
°
β angle
117.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2FeCl5
Cs
2.00 · 11.1%
Rb
4.00 · 22.2%
Fe
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-1.9072
eV/atom
Corrected total energy
-69.3764
eV
Raw total energy
-69.3764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.5074
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Rb3(FeCl4)2 Cs3(FeCl4)2 RbCl Fe

Computed at

2023-01-21 11:00:44.599997

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: agm005176734).

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 agm005176734
data_agm005176734
_cell_length_a     9.11386
_cell_length_b     9.11386
_cell_length_c     9.72400
_cell_angle_alpha  117.94520
_cell_angle_beta   117.94520
_cell_angle_gamma  90.00000
_cell_volume       604.84657
_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 0.25000 0.25000 0.50000 1.00000
  Cs2 Cs 0.75000 0.75000 0.50000 1.00000
  Rb1 Rb 0.16802 0.33198 0.00000 1.00000
  Rb2 Rb 0.66802 0.16802 0.00000 1.00000
  Rb3 Rb 0.33198 0.83198 0.00000 1.00000
  Rb4 Rb 0.83198 0.66802 0.00000 1.00000
  Fe1 Fe 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.01249 0.51249 0.30291 1.00000
  Cl2 Cl 0.70958 0.20958 0.69709 1.00000
  Cl3 Cl 0.98751 0.48751 0.69709 1.00000
  Cl4 Cl 0.20958 0.98751 0.69709 1.00000
  Cl5 Cl 0.48751 0.70958 0.69709 1.00000
  Cl6 Cl 0.79042 0.01249 0.30291 1.00000
  Cl7 Cl 0.51249 0.29042 0.30291 1.00000
  Cl8 Cl 0.29042 0.79042 0.30291 1.00000
  Cl9 Cl 0.50000 0.50000 0.00000 1.00000
  Cl10 Cl 0.00000 0.00000 0.00000 1.00000
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