Navigation

HEAS Data Platform · Materials Science Database

Ac8Sb4Se3S

Alexandria ALEX

Alex-ID: agm045311283 · Space group: R-3m (#166)

Basic Information

Formula
Ac8Sb4Se3S
Alex-ID
agm045311283
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
558.18
ų
Cell a
9.1920
Å
Cell b
9.1920
Å
Cell c
9.1920
Å
α angle
60.73
°
β angle
60.73
°
γ angle
60.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Sb4Se3S
Ac
8.00 · 50.0%
Sb
4.00 · 25.0%
Se
3.00 · 18.8%
S
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-1.6016
eV/atom
Corrected total energy
-89.5817
eV
Raw total energy
-88.9183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.7717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_89_spg5

Decomposition

Ac2SeS Ac3Sb2Se

Computed at

2024-09-13 13:07:39.300311

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: agm045311283).

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 agm045311283
data_agm045311283
_cell_length_a     9.19196
_cell_length_b     9.19196
_cell_length_c     9.19196
_cell_angle_alpha  60.72668
_cell_angle_beta   60.72668
_cell_angle_gamma  60.72668
_cell_volume       558.17788
_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
  Ac1 Ac 0.24952 0.75630 0.75630 1.00000
  Ac2 Ac 0.75630 0.24952 0.75630 1.00000
  Ac3 Ac 0.74689 0.74689 0.74689 1.00000
  Ac4 Ac 0.75630 0.75630 0.24952 1.00000
  Ac5 Ac 0.24370 0.24370 0.75048 1.00000
  Ac6 Ac 0.25311 0.25311 0.25311 1.00000
  Ac7 Ac 0.24370 0.75048 0.24370 1.00000
  Ac8 Ac 0.75048 0.24370 0.24370 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.50000 0.00000 1.00000
  Sb4 Sb 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
Get direct link