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Cs4Ac3ScS8

Alexandria ALEX

Alex-ID: agm004728443 · Space group: R-3m (#166)

Basic Information

Formula
Cs4Ac3ScS8
Alex-ID
agm004728443
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
530.75
ų
Cell a
8.6967
Å
Cell b
9.5338
Å
Cell c
8.6955
Å
α angle
117.13
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Ac3ScS8
Cs
4.00 · 25.0%
Ac
3.00 · 18.8%
Sc
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-2.1150
eV/atom
Corrected total energy
-88.9420
eV
Raw total energy
-83.6343
eV

Electronic Structure

Indirect band gap
2.2253
eV
Direct band gap
2.2253
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

CsSc3S5 Cs3ScS3 CsAcS2

Computed at

2023-02-12 08:18:29.855453

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: agm004728443).

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 agm004728443
data_agm004728443
_cell_length_a     8.69669
_cell_length_b     9.53377
_cell_length_c     8.69550
_cell_angle_alpha  117.13347
_cell_angle_beta   120.00450
_cell_angle_gamma  90.00000
_cell_volume       530.74708
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  S1 S 0.21411 0.68302 0.96898 1.00000
  S2 S 0.21384 0.68278 0.42769 1.00000
  S3 S 0.26769 0.30316 0.53538 1.00000
  S4 S 0.75487 0.68302 0.96898 1.00000
  S5 S 0.24513 0.31698 0.03102 1.00000
  S6 S 0.73231 0.69684 0.46462 1.00000
  S7 S 0.78616 0.31722 0.57231 1.00000
  S8 S 0.78589 0.31698 0.03102 1.00000
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