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Ca5Se4S

Alexandria ALEX

Alex-ID: agm063132301 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca5Se4S
Alex-ID
agm063132301
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
258.89
ų
Cell a
15.0759
Å
Cell b
15.0759
Å
Cell c
15.0759
Å
α angle
164.04
°
β angle
164.04
°
γ angle
22.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Se4S
Ca
5.00 · 50.0%
Se
4.00 · 40.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-2.1110
eV/atom
Corrected total energy
-49.2099
eV
Raw total energy
-48.5464
eV

Electronic Structure

Indirect band gap
2.0951
eV
Direct band gap
2.1824
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_457_spg12

Decomposition

CaSe CaS

Computed at

2025-02-13 10:24:16

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: agm063132301).

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 agm063132301
data_agm063132301
_cell_length_a     15.07594
_cell_length_b     15.07594
_cell_length_c     15.07594
_cell_angle_alpha  164.04391
_cell_angle_beta   164.04391
_cell_angle_gamma  22.63946
_cell_volume       258.89317
_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
  Ca1 Ca 0.09711 0.09711 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.90289 0.90289 0.00000 1.00000
  Ca4 Ca 0.30018 0.30018 0.00000 1.00000
  Ca5 Ca 0.69982 0.69982 0.00000 1.00000
  Se1 Se 0.40102 0.40102 0.00000 1.00000
  Se2 Se 0.80094 0.80094 0.00000 1.00000
  Se3 Se 0.19906 0.19906 0.00000 1.00000
  Se4 Se 0.59898 0.59898 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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