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Rb5Ce2S4ICl8

Alexandria ALEX

Alex-ID: agm010913872 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Rb5Ce2S4ICl8
Alex-ID
agm010913872
Elements
5
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
671.03
ų
Cell a
7.4970
Å
Cell b
10.2864
Å
Cell c
10.7750
Å
α angle
118.50
°
β angle
110.28
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Ce2S4ICl8
Rb
5.00 · 25.0%
Ce
2.00 · 10.0%
S
4.00 · 20.0%
I
1.00 · 5.0%
Cl
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1132
eV/atom
Corrected total energy
-87.0606
eV
Raw total energy
-84.4067
eV

Electronic Structure

Indirect band gap
0.4564
eV
Direct band gap
0.4584
eV
DOS at Fermi level
-0.2960
Total magnetisation
0.2628
μB

Additional Information

Prototype ID

AB2C4D5E8_3_spg71

Decomposition

Rb5Ce2S4ICl8

Computed at

2025-01-29 14:41:27

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: agm010913872).

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 agm010913872
data_agm010913872
_cell_length_a     7.49697
_cell_length_b     10.28639
_cell_length_c     10.77501
_cell_angle_alpha  118.49821
_cell_angle_beta   110.28237
_cell_angle_gamma  90.00565
_cell_volume       671.02598
_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 0.16870 0.40534 0.33672 1.00000
  Rb2 Rb 0.83130 0.59466 0.66328 1.00000
  Rb3 Rb 0.83143 0.06863 0.66325 1.00000
  Rb4 Rb 0.16857 0.93137 0.33675 1.00000
  Rb5 Rb 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.38896 0.38966 0.77928 1.00000
  Ce2 Ce 0.61104 0.61034 0.22072 1.00000
  S1 S 0.74284 0.40002 0.99916 1.00000
  S2 S 0.74291 0.59900 0.99909 1.00000
  S3 S 0.25709 0.40100 0.00091 1.00000
  S4 S 0.25716 0.59998 0.00084 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.02895 0.27817 0.55614 1.00000
  Cl2 Cl 0.47573 0.72271 0.44533 1.00000
  Cl3 Cl 0.97105 0.72183 0.44386 1.00000
  Cl4 Cl 0.52427 0.27729 0.55467 1.00000
  Cl5 Cl 0.36170 0.62692 0.72484 1.00000
  Cl6 Cl 0.63830 0.37308 0.27516 1.00000
  Cl7 Cl 0.63866 0.90201 0.27508 1.00000
  Cl8 Cl 0.36134 0.09799 0.72492 1.00000
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