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Cs5Th2Se4ICl8

Alexandria ALEX

Alex-ID: agm010913863 · Space group: Immm (#71)

Basic Information

Formula
Cs5Th2Se4ICl8
Alex-ID
agm010913863
Elements
5
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
775.99
ų
Cell a
7.9833
Å
Cell b
10.6075
Å
Cell c
11.3119
Å
α angle
117.92
°
β angle
110.64
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Th2Se4ICl8
Cs
5.00 · 25.0%
Th
2.00 · 10.0%
Se
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
-2.0587
eV/atom
Corrected total energy
-85.8451
eV
Raw total energy
-85.8451
eV

Electronic Structure

Indirect band gap
1.9680
eV
Direct band gap
1.9716
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D5E8_3_spg71

Decomposition

ThSe3 CsCl CsI Cs2ThCl6 Se

Computed at

2024-12-05 02:12:57

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: agm010913863).

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 agm010913863
data_agm010913863
_cell_length_a     7.98331
_cell_length_b     10.60749
_cell_length_c     11.31188
_cell_angle_alpha  117.91796
_cell_angle_beta   110.64425
_cell_angle_gamma  90.04313
_cell_volume       775.99462
_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 0.16595 0.40491 0.33190 1.00000
  Cs2 Cs 0.83405 0.59509 0.66810 1.00000
  Cs3 Cs 0.83384 0.07315 0.66834 1.00000
  Cs4 Cs 0.16616 0.92685 0.33166 1.00000
  Cs5 Cs 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.39002 0.39042 0.78078 1.00000
  Th2 Th 0.60998 0.60958 0.21922 1.00000
  Se1 Se 0.74377 0.38806 0.99987 1.00000
  Se2 Se 0.74370 0.61179 0.99951 1.00000
  Se3 Se 0.25630 0.38821 0.00049 1.00000
  Se4 Se 0.25623 0.61194 0.00013 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.04395 0.28319 0.56627 1.00000
  Cl2 Cl 0.47958 0.71698 0.43441 1.00000
  Cl3 Cl 0.95605 0.71681 0.43373 1.00000
  Cl4 Cl 0.52042 0.28302 0.56559 1.00000
  Cl5 Cl 0.35793 0.61714 0.71667 1.00000
  Cl6 Cl 0.64207 0.38286 0.28333 1.00000
  Cl7 Cl 0.64215 0.90026 0.28318 1.00000
  Cl8 Cl 0.35785 0.09974 0.71682 1.00000
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