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Rb3FeCl7

Alexandria ALEX

Alex-ID: agm012926850 · Space group: Cm (#8)

Basic Information

Formula
Rb3FeCl7
Alex-ID
agm012926850
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
354.38
ų
Cell a
6.5178
Å
Cell b
6.5178
Å
Cell c
9.1702
Å
α angle
72.90
°
β angle
72.90
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3FeCl7
Rb
3.00 · 27.3%
Fe
1.00 · 9.1%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-1.7152
eV/atom
Corrected total energy
-39.0099
eV
Raw total energy
-39.0099
eV

Electronic Structure

Indirect band gap
0.4012
eV
Direct band gap
0.4360
eV
DOS at Fermi level
-0.6495
Total magnetisation
3.8229
μB

Additional Information

Prototype ID

AB3C7_11_spg8

Decomposition

RbCl3 RbFeCl4 RbCl

Computed at

2024-05-28 18:27:42.507276

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: agm012926850).

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 agm012926850
data_agm012926850
_cell_length_a     6.51783
_cell_length_b     6.51783
_cell_length_c     9.17019
_cell_angle_alpha  72.90490
_cell_angle_beta   72.90490
_cell_angle_gamma  89.89333
_cell_volume       354.37858
_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 0.66753 0.16380 0.48195 1.00000
  Rb2 Rb 0.44746 0.44746 0.97214 1.00000
  Rb3 Rb 0.16380 0.66753 0.48195 1.00000
  Fe1 Fe 0.96180 0.96180 0.98607 1.00000
  Cl1 Cl 0.85847 0.85847 0.80428 1.00000
  Cl2 Cl 0.98599 0.32168 0.88233 1.00000
  Cl3 Cl 0.64736 0.98377 0.15852 1.00000
  Cl4 Cl 0.32168 0.98599 0.88233 1.00000
  Cl5 Cl 0.62047 0.62047 0.57781 1.00000
  Cl6 Cl 0.98377 0.64736 0.15852 1.00000
  Cl7 Cl 0.21666 0.21666 0.36411 1.00000
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