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CaS11

Alexandria ALEX

Alex-ID: agm065124378 · Space group: P1 (#1)

Basic Information

Formula
CaS11
Alex-ID
agm065124378
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
365.05
ų
Cell a
5.4463
Å
Cell b
7.5936
Å
Cell c
9.7823
Å
α angle
105.59
°
β angle
109.72
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaS11
Ca
1.00 · 8.3%
S
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.8263
eV/atom
Corrected total energy
-57.3198
eV
Raw total energy
-50.0217
eV

Electronic Structure

Indirect band gap
1.0363
eV
Direct band gap
1.0736
eV
DOS at Fermi level
-0.0533
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB11_55_spg1

Decomposition

CaS11

Computed at

2025-02-01 18:35:37

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: agm065124378).

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 agm065124378
data_agm065124378
_cell_length_a     5.44626
_cell_length_b     7.59359
_cell_length_c     9.78232
_cell_angle_alpha  105.58589
_cell_angle_beta   109.72486
_cell_angle_gamma  89.90815
_cell_volume       365.04834
_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 0.87147 0.81439 0.92913 1.00000
  S1 S 0.85055 0.22797 0.03937 1.00000
  S2 S 0.88327 0.42447 0.77285 1.00000
  S3 S 0.24326 0.76878 0.63635 1.00000
  S4 S 0.34826 0.13627 0.54573 1.00000
  S5 S 0.21411 0.63004 0.15263 1.00000
  S6 S 0.53759 0.35325 0.77057 1.00000
  S7 S 0.15368 0.33578 0.01973 1.00000
  S8 S 0.33579 0.88603 0.86753 1.00000
  S9 S 0.56821 0.73309 0.58823 1.00000
  S10 S 0.86989 0.69519 0.17258 1.00000
  S11 S 0.62390 0.99473 0.50528 1.00000
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