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Cs4KAs4

Alexandria ALEX

Alex-ID: agm003594086 · Space group: P4_2/n (#86)

Basic Information

Formula
Cs4KAs4
Alex-ID
agm003594086
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
845.14
ų
Cell a
7.3250
Å
Cell b
10.7414
Å
Cell c
10.7414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4KAs4
Cs
8.00 · 44.4%
K
2.00 · 11.1%
As
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.3307
eV/atom
Corrected total energy
-52.2038
eV
Raw total energy
-52.2038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
12.6648
Total magnetisation
6.1542
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Cs5As4 K5As4

Computed at

2022-04-04 21:35:39.150885

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: agm003594086).

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 agm003594086
data_agm003594086
_cell_length_a     7.32502
_cell_length_b     10.74139
_cell_length_c     10.74139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       845.14193
_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 0.34151 0.30301 0.92110 1.00000
  Cs2 Cs 0.84151 0.57890 0.80301 1.00000
  Cs3 Cs 0.34151 0.69699 0.07890 1.00000
  Cs4 Cs 0.15849 0.19699 0.57890 1.00000
  Cs5 Cs 0.65849 0.92110 0.69699 1.00000
  Cs6 Cs 0.15849 0.80301 0.42110 1.00000
  Cs7 Cs 0.84151 0.42110 0.19699 1.00000
  Cs8 Cs 0.65849 0.07890 0.30301 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.50000 1.00000
  As1 As 0.67500 0.74205 0.34721 1.00000
  As2 As 0.67500 0.25795 0.65279 1.00000
  As3 As 0.17500 0.84721 0.75795 1.00000
  As4 As 0.82500 0.24205 0.84721 1.00000
  As5 As 0.82500 0.75795 0.15279 1.00000
  As6 As 0.32500 0.34721 0.25795 1.00000
  As7 As 0.32500 0.65279 0.74205 1.00000
  As8 As 0.17500 0.15279 0.24205 1.00000
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