Navigation

HEAS Data Platform · Materials Science Database

CsReCl5

Alexandria ALEX

Alex-ID: agm005755705 · Space group: C2/c (#15)

Basic Information

Formula
CsReCl5
Alex-ID
agm005755705
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
487.22
ų
Cell a
7.9260
Å
Cell b
7.9260
Å
Cell c
9.3790
Å
α angle
72.17
°
β angle
72.17
°
γ angle
62.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsReCl5
Cs
2.00 · 14.3%
Re
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-1.4059
eV/atom
Corrected total energy
-58.8306
eV
Raw total energy
-58.8306
eV

Electronic Structure

Indirect band gap
0.7054
eV
Direct band gap
0.7126
eV
DOS at Fermi level
-0.3971
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC5_423_spg15

Decomposition

CsReCl6 Cs2ReCl6 ReCl3

Computed at

2023-07-13 23:21:38.703152

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: agm005755705).

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 agm005755705
data_agm005755705
_cell_length_a     7.92597
_cell_length_b     7.92596
_cell_length_c     9.37902
_cell_angle_alpha  72.16593
_cell_angle_beta   72.16594
_cell_angle_gamma  62.32327
_cell_volume       487.22046
_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 0.49240 0.50760 0.75000 1.00000
  Cs2 Cs 0.50760 0.49240 0.25000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.32937 0.93554 0.89463 1.00000
  Cl2 Cl 0.33030 0.92857 0.47003 1.00000
  Cl3 Cl 0.93554 0.32937 0.39463 1.00000
  Cl4 Cl 0.91383 0.08617 0.75000 1.00000
  Cl5 Cl 0.07143 0.66970 0.02997 1.00000
  Cl6 Cl 0.92857 0.33030 0.97003 1.00000
  Cl7 Cl 0.08617 0.91383 0.25000 1.00000
  Cl8 Cl 0.06446 0.67063 0.60537 1.00000
  Cl9 Cl 0.66970 0.07143 0.52997 1.00000
  Cl10 Cl 0.67063 0.06446 0.10537 1.00000
Get direct link