Navigation

HEAS Data Platform · Materials Science Database

Ac8Si3SeBr4

Alexandria ALEX

Alex-ID: agm004714366 · Space group: R-3m (#166)

Basic Information

Formula
Ac8Si3SeBr4
Alex-ID
agm004714366
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
545.14
ų
Cell a
9.1123
Å
Cell b
9.2286
Å
Cell c
9.1112
Å
α angle
119.58
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Si3SeBr4
Ac
8.00 · 50.0%
Si
3.00 · 18.8%
Se
1.00 · 6.3%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-1.1845
eV/atom
Corrected total energy
-78.2707
eV
Raw total energy
-78.2707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
10.1302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ac3SiBr3 Ac2SiBr Ac3SiSe2 Ac

Computed at

2023-02-05 09:54:07.214288

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: agm004714366).

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 agm004714366
data_agm004714366
_cell_length_a     9.11233
_cell_length_b     9.22858
_cell_length_c     9.11122
_cell_angle_alpha  119.58373
_cell_angle_beta   120.00401
_cell_angle_gamma  90.00000
_cell_volume       545.13512
_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 0.24321 0.71543 0.97228 1.00000
  Ac2 Ac 0.24321 0.71540 0.48642 1.00000
  Ac3 Ac 0.26192 0.28578 0.52384 1.00000
  Ac4 Ac 0.72907 0.71543 0.97228 1.00000
  Ac5 Ac 0.27093 0.28457 0.02772 1.00000
  Ac6 Ac 0.73808 0.71422 0.47616 1.00000
  Ac7 Ac 0.75679 0.28460 0.51358 1.00000
  Ac8 Ac 0.75679 0.28457 0.02772 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
Get direct link