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K(As3Se4)2

Alexandria ALEX

Alex-ID: agm003700510 · Space group: R-3 (#148)

Basic Information

Formula
K(As3Se4)2
Alex-ID
agm003700510
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
519.07
ų
Cell a
8.0522
Å
Cell b
8.0522
Å
Cell c
8.0522
Å
α angle
93.49
°
β angle
93.49
°
γ angle
93.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(As3Se4)2
K
1.00 · 6.7%
As
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
-0.0858
eV/atom
Corrected total energy
-58.2115
eV
Raw total energy
-58.2115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_72_spg148

Decomposition

K3As7Se12 As2Se3 As

Computed at

2022-04-13 11:37:46.006543

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: agm003700510).

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 agm003700510
data_agm003700510
_cell_length_a     8.05222
_cell_length_b     8.05222
_cell_length_c     8.05222
_cell_angle_alpha  93.48521
_cell_angle_beta   93.48521
_cell_angle_gamma  93.48521
_cell_volume       519.07160
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  As1 As 0.55889 0.45673 0.79484 1.00000
  As2 As 0.45673 0.79484 0.55889 1.00000
  As3 As 0.79484 0.55889 0.45673 1.00000
  As4 As 0.44111 0.54327 0.20516 1.00000
  As5 As 0.54327 0.20516 0.44111 1.00000
  As6 As 0.20516 0.44111 0.54327 1.00000
  Se1 Se 0.72606 0.72606 0.72606 1.00000
  Se2 Se 0.27394 0.27394 0.27394 1.00000
  Se3 Se 0.57641 0.89865 0.31581 1.00000
  Se4 Se 0.89865 0.31581 0.57641 1.00000
  Se5 Se 0.31581 0.57641 0.89865 1.00000
  Se6 Se 0.42359 0.10135 0.68419 1.00000
  Se7 Se 0.10135 0.68419 0.42359 1.00000
  Se8 Se 0.68419 0.42359 0.10135 1.00000
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