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CaSeS

Alexandria ALEX

Alex-ID: agm002129296 · Space group: P1 (#1)

Basic Information

Formula
CaSeS
Alex-ID
agm002129296
Elements
3
Sites
3
Space group
P1 (#1)
Crystal system
triclinic
Volume
75.77
ų
Cell a
3.9352
Å
Cell b
4.1486
Å
Cell c
5.1269
Å
α angle
113.33
°
β angle
98.54
°
γ angle
90.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSeS
Ca
1.00 · 33.3%
S
1.00 · 33.3%
Se
1.00 · 33.3%

Energy & Stability

Energy above hull
0.2284
eV/atom
Formation energy
-1.4291
eV/atom
Corrected total energy
-13.9073
eV
Raw total energy
-13.2439
eV

Electronic Structure

Indirect band gap
0.6718
eV
Direct band gap
1.0935
eV
DOS at Fermi level
-0.0528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4429_spg8

Decomposition

Se CaS

Computed at

2021-11-16 16:24:35

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: agm002129296).

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 agm002129296
data_agm002129296
_cell_length_a     3.93524
_cell_length_b     4.14864
_cell_length_c     5.12694
_cell_angle_alpha  113.32677
_cell_angle_beta   98.53746
_cell_angle_gamma  90.73926
_cell_volume       75.77140
_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 0.28094 0.04861 0.95415 1.00000
  S1 S 0.80581 0.59769 0.07529 1.00000
  Se1 Se 0.68988 0.58746 0.49934 1.00000
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