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Cs2ScCl9

Alexandria ALEX

Alex-ID: agm101714352 · Space group: P1 (#1)

Basic Information

Formula
Cs2ScCl9
Alex-ID
agm101714352
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
402.10
ų
Cell a
4.0248
Å
Cell b
10.6326
Å
Cell c
10.0633
Å
α angle
110.92
°
β angle
88.67
°
γ angle
89.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ScCl9
Cs
2.00 · 16.7%
Sc
1.00 · 8.3%
Cl
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-1.7778
eV/atom
Corrected total energy
-40.6625
eV
Raw total energy
-40.6625
eV

Electronic Structure

Indirect band gap
1.9310
eV
Direct band gap
1.9941
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_712_spg1

Decomposition

CsCl7 Cs3Sc2Cl9 ScCl3

Computed at

2025-05-19 09:23:23

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: agm101714352).

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 agm101714352
data_agm101714352
_cell_length_a     4.02477
_cell_length_b     10.63262
_cell_length_c     10.06329
_cell_angle_alpha  110.92366
_cell_angle_beta   88.67386
_cell_angle_gamma  89.75030
_cell_volume       402.10395
_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 0.27558 0.81107 0.42309 1.00000
  Cs2 Cs 0.26491 0.43547 0.60948 1.00000
  Sc1 Sc 0.73108 0.96194 0.92730 1.00000
  Cl1 Cl 0.22391 0.88466 0.04155 1.00000
  Cl2 Cl 0.76726 0.53996 0.13535 1.00000
  Cl3 Cl 0.78418 0.53734 0.37660 1.00000
  Cl4 Cl 0.70513 0.18664 0.12592 1.00000
  Cl5 Cl 0.23463 0.05439 0.82524 1.00000
  Cl6 Cl 0.74229 0.14958 0.34298 1.00000
  Cl7 Cl 0.74834 0.55083 0.92269 1.00000
  Cl8 Cl 0.77851 0.12457 0.55461 1.00000
  Cl9 Cl 0.74419 0.76356 0.71517 1.00000
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