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Cs6KAs8

Alexandria ALEX

Alex-ID: agm072885010 · Space group: P-1 (#2)

Basic Information

Formula
Cs6KAs8
Alex-ID
agm072885010
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
628.56
ų
Cell a
7.8917
Å
Cell b
8.6818
Å
Cell c
9.7788
Å
α angle
99.47
°
β angle
101.47
°
γ angle
101.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6KAs8
Cs
6.00 · 40.0%
K
1.00 · 6.7%
As
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.3695
eV/atom
Corrected total energy
-48.9790
eV
Raw total energy
-48.9790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5155
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_1118_spg2

Decomposition

Cs2As3 KAs CsAs

Computed at

2024-10-06 16:04:07.614859

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: agm072885010).

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 agm072885010
data_agm072885010
_cell_length_a     7.89174
_cell_length_b     8.68180
_cell_length_c     9.77875
_cell_angle_alpha  99.46957
_cell_angle_beta   101.47233
_cell_angle_gamma  101.55213
_cell_volume       628.56062
_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 0.34032 0.67225 0.50530 1.00000
  Cs2 Cs 0.26123 0.12109 0.70769 1.00000
  Cs3 Cs 0.78240 0.35016 0.05769 1.00000
  Cs4 Cs 0.65968 0.32775 0.49470 1.00000
  Cs5 Cs 0.73877 0.87891 0.29231 1.00000
  Cs6 Cs 0.21760 0.64984 0.94231 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  As1 As 0.41862 0.10433 0.13842 1.00000
  As2 As 0.58138 0.89567 0.86158 1.00000
  As3 As 0.13856 0.23576 0.34444 1.00000
  As4 As 0.25712 0.99061 0.30990 1.00000
  As5 As 0.30150 0.35244 0.17337 1.00000
  As6 As 0.86144 0.76424 0.65556 1.00000
  As7 As 0.74288 0.00939 0.69010 1.00000
  As8 As 0.69850 0.64756 0.82663 1.00000
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