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CaAc5S8

Alexandria ALEX

Alex-ID: agm003681990 · Space group: I-4 (#82)

Basic Information

Formula
CaAc5S8
Alex-ID
agm003681990
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
363.50
ų
Cell a
7.7871
Å
Cell b
7.7871
Å
Cell c
7.7871
Å
α angle
109.57
°
β angle
109.27
°
γ angle
109.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc5S8
Ca
1.00 · 7.1%
Ac
5.00 · 35.7%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-2.5039
eV/atom
Corrected total energy
-90.6185
eV
Raw total energy
-85.3108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5072
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

AcS Ac2S3 CaS

Computed at

2022-04-11 03:18:37.832065

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: agm003681990).

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 agm003681990
data_agm003681990
_cell_length_a     7.78710
_cell_length_b     7.78710
_cell_length_c     7.78710
_cell_angle_alpha  109.57186
_cell_angle_beta   109.27013
_cell_angle_gamma  109.57186
_cell_volume       363.49727
_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 0.25000 0.50000 0.75000 1.00000
  Ac1 Ac 0.01158 0.38297 0.13320 1.00000
  Ac2 Ac 0.86680 0.87838 0.24977 1.00000
  Ac3 Ac 0.75023 0.61703 0.62861 1.00000
  Ac4 Ac 0.50000 0.00000 0.50000 1.00000
  Ac5 Ac 0.37139 0.12162 0.98842 1.00000
  S1 S 0.13569 0.74897 0.02183 1.00000
  S2 S 0.97817 0.11386 0.72715 1.00000
  S3 S 0.76969 0.24765 0.36622 1.00000
  S4 S 0.63378 0.40347 0.88143 1.00000
  S5 S 0.47796 0.59653 0.23031 1.00000
  S6 S 0.61329 0.88614 0.86431 1.00000
  S7 S 0.27285 0.25103 0.38671 1.00000
  S8 S 0.11857 0.75235 0.52204 1.00000
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