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Ac6Si2I3Br

Alexandria ALEX

Alex-ID: agm004596367 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Si2I3Br
Alex-ID
agm004596367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
439.13
ų
Cell a
7.9073
Å
Cell b
7.9073
Å
Cell c
8.5325
Å
α angle
98.87
°
β angle
98.87
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Si2I3Br
Ac
6.00 · 50.0%
Si
2.00 · 16.7%
I
3.00 · 25.0%
Br
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0705
eV/atom
Formation energy
-0.9736
eV/atom
Corrected total energy
-53.5028
eV
Raw total energy
-53.5028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
5.7105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ac3SiBr3 Ac3SiI3 Ac2SiI Ac

Computed at

2022-07-02 08:13:16.008097

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: agm004596367).

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 agm004596367
data_agm004596367
_cell_length_a     7.90725
_cell_length_b     7.90725
_cell_length_c     8.53249
_cell_angle_alpha  98.87123
_cell_angle_beta   98.87123
_cell_angle_gamma  120.07127
_cell_volume       439.12603
_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 0.93228 0.58194 0.79581 1.00000
  Ac2 Ac 0.71806 0.71806 0.20182 1.00000
  Ac3 Ac 0.06772 0.41806 0.20419 1.00000
  Ac4 Ac 0.58194 0.93228 0.79581 1.00000
  Ac5 Ac 0.28194 0.28194 0.79818 1.00000
  Ac6 Ac 0.41806 0.06772 0.20419 1.00000
  Si1 Si 0.33325 0.66675 0.00000 1.00000
  Si2 Si 0.66675 0.33325 0.00000 1.00000
  I1 I 0.16478 0.83522 0.50000 1.00000
  I2 I 0.83522 0.16478 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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