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Cs2CaS

Alexandria ALEX

Alex-ID: agm002883045 · Space group: I-42d (#122)

Basic Information

Formula
Cs2CaS
Alex-ID
agm002883045
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
510.78
ų
Cell a
13.8190
Å
Cell b
13.8190
Å
Cell c
10.1310
Å
α angle
47.00
°
β angle
47.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CaS
Cs
4.00 · 50.0%
Ca
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4053
eV/atom
Formation energy
-0.8378
eV/atom
Corrected total energy
-22.3871
eV
Raw total energy
-21.0601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
4.8592
Total magnetisation
-0.0031
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Cs CaS

Computed at

2017-03-01 19:43:22

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: agm002883045).

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 agm002883045
data_agm002883045
_cell_length_a     13.81898
_cell_length_b     13.81898
_cell_length_c     10.13096
_cell_angle_alpha  46.99852
_cell_angle_beta   46.99852
_cell_angle_gamma  90.00000
_cell_volume       510.78071
_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 0.45328 0.12500 0.25000 1.00000
  Cs2 Cs 0.29672 0.62500 0.25000 1.00000
  Cs3 Cs 0.37500 0.54672 0.75000 1.00000
  Cs4 Cs 0.87500 0.70328 0.75000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
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