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Cs2KScCl6

Alexandria ALEX

Alex-ID: agm017194635 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2KScCl6
Alex-ID
agm017194635
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
677.94
ų
Cell a
7.8192
Å
Cell b
7.8233
Å
Cell c
13.5859
Å
α angle
90.00
°
β angle
125.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KScCl6
Cs
4.00 · 20.0%
K
2.00 · 10.0%
Sc
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4553
eV/atom
Corrected total energy
-82.4446
eV
Raw total energy
-82.4446
eV

Electronic Structure

Indirect band gap
4.0618
eV
Direct band gap
4.0618
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_297_spg14

Decomposition

Cs2KScCl6

Computed at

2024-12-05 01:58:45

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: agm017194635).

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 agm017194635
data_agm017194635
_cell_length_a     7.81923
_cell_length_b     7.82332
_cell_length_c     13.58589
_cell_angle_alpha  90.00000
_cell_angle_beta   125.34052
_cell_angle_gamma  90.00000
_cell_volume       677.93587
_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 0.24625 0.02657 0.25116 1.00000
  Cs2 Cs 0.24625 0.47343 0.75116 1.00000
  Cs3 Cs 0.75375 0.97343 0.74884 1.00000
  Cs4 Cs 0.75375 0.52657 0.24884 1.00000
  K1 K 0.00000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.22455 0.30394 0.47698 1.00000
  Cl2 Cl 0.22455 0.19606 0.97698 1.00000
  Cl3 Cl 0.77545 0.69606 0.52302 1.00000
  Cl4 Cl 0.77545 0.80394 0.02302 1.00000
  Cl5 Cl 0.71722 0.25395 0.02323 1.00000
  Cl6 Cl 0.71722 0.24605 0.52323 1.00000
  Cl7 Cl 0.28278 0.74605 0.97677 1.00000
  Cl8 Cl 0.28278 0.75395 0.47677 1.00000
  Cl9 Cl 0.31984 0.49400 0.27573 1.00000
  Cl10 Cl 0.31984 0.00600 0.77573 1.00000
  Cl11 Cl 0.68016 0.50600 0.72427 1.00000
  Cl12 Cl 0.68016 0.99400 0.22427 1.00000
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