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RbFeCl5

Alexandria ALEX

Alex-ID: agm005755869 · Space group: Imma (#74)

Basic Information

Formula
RbFeCl5
Alex-ID
agm005755869
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
477.91
ų
Cell a
15.1247
Å
Cell b
15.1247
Å
Cell c
6.0704
Å
α angle
52.82
°
β angle
52.82
°
γ angle
26.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFeCl5
Rb
2.00 · 14.3%
Fe
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2174
eV/atom
Formation energy
-1.2623
eV/atom
Corrected total energy
-49.0713
eV
Raw total energy
-49.0713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
7.2091
Total magnetisation
11.6997
μB

Additional Information

Prototype ID

ABC5_852_spg74

Decomposition

FeCl6 RbFeCl4 RbCl5

Computed at

2023-07-14 04:30:32.068958

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: agm005755869).

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 agm005755869
data_agm005755869
_cell_length_a     15.12470
_cell_length_b     15.12469
_cell_length_c     6.07038
_cell_angle_alpha  52.82021
_cell_angle_beta   52.82021
_cell_angle_gamma  26.02371
_cell_volume       477.90510
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.83029 0.66971 0.75000 1.00000
  Fe2 Fe 0.16971 0.33029 0.25000 1.00000
  Cl1 Cl 0.75726 0.90415 0.50689 1.00000
  Cl2 Cl 0.95246 0.93602 0.66789 1.00000
  Cl3 Cl 0.40415 0.25726 0.00689 1.00000
  Cl4 Cl 0.15581 0.34419 0.75000 1.00000
  Cl5 Cl 0.56398 0.54754 0.83211 1.00000
  Cl6 Cl 0.43602 0.45246 0.16789 1.00000
  Cl7 Cl 0.84419 0.65581 0.25000 1.00000
  Cl8 Cl 0.59585 0.74274 0.99310 1.00000
  Cl9 Cl 0.04754 0.06398 0.33211 1.00000
  Cl10 Cl 0.24274 0.09585 0.49311 1.00000
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