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Cs3K7As2

Alexandria ALEX

Alex-ID: agm101188564 · Space group: C2/m (#12)

Basic Information

Formula
Cs3K7As2
Alex-ID
agm101188564
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
814.07
ų
Cell a
8.5063
Å
Cell b
8.5063
Å
Cell c
12.5598
Å
α angle
73.00
°
β angle
107.00
°
γ angle
105.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K7As2
Cs
3.00 · 25.0%
K
7.00 · 58.3%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.1564
eV/atom
Corrected total energy
-21.4609
eV
Raw total energy
-21.4609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
5.1940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1111_spg12

Decomposition

Cs6K7 K3As Cs

Computed at

2025-05-16 18:52:42

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: agm101188564).

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 agm101188564
data_agm101188564
_cell_length_a     8.50629
_cell_length_b     8.50629
_cell_length_c     12.55977
_cell_angle_alpha  72.99936
_cell_angle_beta   107.00064
_cell_angle_gamma  105.64415
_cell_volume       814.06890
_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 0.00000 0.00000 0.50000 1.00000
  Cs2 Cs 0.85156 0.14844 0.05618 1.00000
  Cs3 Cs 0.14844 0.85156 0.94382 1.00000
  K1 K 0.50000 0.50000 0.00000 1.00000
  K2 K 0.44550 0.05662 0.33460 1.00000
  K3 K 0.94338 0.55450 0.33460 1.00000
  K4 K 0.44844 0.55156 0.34634 1.00000
  K5 K 0.55450 0.94338 0.66540 1.00000
  K6 K 0.55156 0.44844 0.65366 1.00000
  K7 K 0.05662 0.44550 0.66540 1.00000
  As1 As 0.70843 0.29157 0.50136 1.00000
  As2 As 0.29157 0.70843 0.49864 1.00000
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