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Ca3SeS2

Alexandria ALEX

Alex-ID: agm027628862 · Space group: C2/m (#12)

Basic Information

Formula
Ca3SeS2
Alex-ID
agm027628862
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.56
ų
Cell a
9.1692
Å
Cell b
9.1692
Å
Cell c
8.2073
Å
α angle
77.05
°
β angle
102.95
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3SeS2
Ca
6.00 · 50.0%
Se
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-2.3249
eV/atom
Corrected total energy
-63.4020
eV
Raw total energy
-60.7482
eV

Electronic Structure

Indirect band gap
2.1822
eV
Direct band gap
2.3716
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

CaSe CaS

Computed at

2025-03-02 03:47:13

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: agm027628862).

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 agm027628862
data_agm027628862
_cell_length_a     9.16921
_cell_length_b     9.16921
_cell_length_c     8.20735
_cell_angle_alpha  77.05185
_cell_angle_beta   102.94815
_cell_angle_gamma  154.17358
_cell_volume       292.55730
_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 0.66581 0.33419 0.57619 1.00000
  Ca2 Ca 0.33614 0.66386 0.91137 1.00000
  Ca3 Ca 0.33419 0.66581 0.42381 1.00000
  Ca4 Ca 0.00196 0.99804 0.25217 1.00000
  Ca5 Ca 0.99804 0.00196 0.74783 1.00000
  Ca6 Ca 0.66386 0.33614 0.08863 1.00000
  Se1 Se 0.16651 0.83349 0.83238 1.00000
  Se2 Se 0.83349 0.16651 0.16762 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.16651 0.83349 0.33424 1.00000
  S3 S 0.83349 0.16651 0.66576 1.00000
  S4 S 0.50000 0.50000 0.50000 1.00000
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