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Cs2ScReCl6

Alexandria ALEX

Alex-ID: agm004472915 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs2ScReCl6
Alex-ID
agm004472915
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
252.47
ų
Cell a
7.0946
Å
Cell b
7.0946
Å
Cell c
7.0942
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ScReCl6
Cs
2.00 · 20.0%
Re
1.00 · 10.0%
Sc
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5477
eV/atom
Formation energy
-1.6078
eV/atom
Corrected total energy
-44.0933
eV
Raw total energy
-44.0933
eV

Electronic Structure

Indirect band gap
0.3831
eV
Direct band gap
0.3940
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Cs2ReCl6 Cs3Sc2Cl9 Re

Computed at

2017-09-13 04:20:48

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: agm004472915).

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 agm004472915
data_agm004472915
_cell_length_a     7.09458
_cell_length_b     7.09458
_cell_length_c     7.09420
_cell_angle_alpha  59.99825
_cell_angle_beta   59.99825
_cell_angle_gamma  90.00000
_cell_volume       252.47492
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.24571 0.24571 0.50857 1.00000
  Cl2 Cl 0.75429 0.75429 0.49143 1.00000
  Cl3 Cl 0.24586 0.24586 0.00000 1.00000
  Cl4 Cl 0.75414 0.75414 0.00000 1.00000
  Cl5 Cl 0.75414 0.24586 0.00000 1.00000
  Cl6 Cl 0.24586 0.75414 0.00000 1.00000
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