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K5(AsSe3)2

Alexandria ALEX

Alex-ID: agm005654901 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K5(AsSe3)2
Alex-ID
agm005654901
Elements
3
Sites
26
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
886.61
ų
Cell a
4.8723
Å
Cell b
12.9687
Å
Cell c
14.0636
Å
α angle
90.00
°
β angle
93.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(AsSe3)2
K
10.00 · 38.5%
As
4.00 · 15.4%
Se
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.8114
eV/atom
Corrected total energy
-92.6034
eV
Raw total energy
-92.6034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_69_spg55

Decomposition

K3AsSe4 K4As2Se5 K3AsSe3

Computed at

2023-06-19 18:59:16.169600

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: agm005654901).

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 agm005654901
data_agm005654901
_cell_length_a     4.87225
_cell_length_b     12.96871
_cell_length_c     14.06363
_cell_angle_alpha  90.00000
_cell_angle_beta   93.86570
_cell_angle_gamma  90.00000
_cell_volume       886.61448
_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 0.55605 0.30293 0.48261 1.00000
  K2 K 0.44395 0.69707 0.51739 1.00000
  K3 K 0.44395 0.80293 0.01739 1.00000
  K4 K 0.55605 0.19707 0.98261 1.00000
  K5 K 0.51452 0.55132 0.26775 1.00000
  K6 K 0.48548 0.44868 0.73225 1.00000
  K7 K 0.48548 0.05132 0.23225 1.00000
  K8 K 0.51452 0.94868 0.76775 1.00000
  K9 K 0.50000 0.50000 0.00000 1.00000
  K10 K 0.50000 0.00000 0.50000 1.00000
  As1 As 0.01199 0.29978 0.28023 1.00000
  As2 As 0.98801 0.70022 0.71977 1.00000
  As3 As 0.98801 0.79978 0.21977 1.00000
  As4 As 0.01199 0.20022 0.78023 1.00000
  Se1 Se 0.01876 0.14676 0.38212 1.00000
  Se2 Se 0.98124 0.85324 0.61788 1.00000
  Se3 Se 0.98124 0.64676 0.11788 1.00000
  Se4 Se 0.01876 0.35324 0.88212 1.00000
  Se5 Se 0.51495 0.30378 0.20603 1.00000
  Se6 Se 0.48505 0.69622 0.79397 1.00000
  Se7 Se 0.48505 0.80378 0.29397 1.00000
  Se8 Se 0.51495 0.19622 0.70603 1.00000
  Se9 Se 0.03709 0.43970 0.39194 1.00000
  Se10 Se 0.96291 0.56030 0.60806 1.00000
  Se11 Se 0.96291 0.93970 0.10806 1.00000
  Se12 Se 0.03709 0.06030 0.89194 1.00000
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