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Cs3K4Se

Alexandria ALEX

Alex-ID: agm006089655 · Space group: Pmmn (#59)

Basic Information

Formula
Cs3K4Se
Alex-ID
agm006089655
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
1,150.60
ų
Cell a
9.1722
Å
Cell b
8.0193
Å
Cell c
15.6428
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K4Se
Cs
6.00 · 37.5%
K
8.00 · 50.0%
Se
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.3311
eV/atom
Corrected total energy
-26.2349
eV
Raw total energy
-26.2349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
10.5161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_112_spg59

Decomposition

Cs6K7 Cs K2Se

Computed at

2023-09-27 19:44:22.979145

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: agm006089655).

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 agm006089655
data_agm006089655
_cell_length_a     9.17219
_cell_length_b     8.01928
_cell_length_c     15.64284
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1150.59830
_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 0.56211 0.00000 0.00000 1.00000
  Cs2 Cs 0.43789 0.50000 0.50000 1.00000
  Cs3 Cs 0.81773 0.50000 0.77689 1.00000
  Cs4 Cs 0.81773 0.50000 0.22311 1.00000
  Cs5 Cs 0.18227 1.00000 0.72311 1.00000
  Cs6 Cs 0.18227 0.00000 0.27689 1.00000
  K1 K 0.40017 0.50000 0.87021 1.00000
  K2 K 0.40017 0.50000 0.12979 1.00000
  K3 K 0.98855 0.25694 1.00000 1.00000
  K4 K 0.98855 0.74306 0.00000 1.00000
  K5 K 0.01145 0.75694 0.50000 1.00000
  K6 K 0.01145 0.24306 0.50000 1.00000
  K7 K 0.59983 1.00000 0.37021 1.00000
  K8 K 0.59983 0.00000 0.62979 1.00000
  Se1 Se 0.69191 0.50000 0.00000 1.00000
  Se2 Se 0.30809 0.00000 0.50000 1.00000
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