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Ac2SiBr2

Alexandria ALEX

Alex-ID: agm003397366 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac2SiBr2
Alex-ID
agm003397366
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
786.92
ų
Cell a
8.0239
Å
Cell b
9.0319
Å
Cell c
11.5494
Å
α angle
90.00
°
β angle
70.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SiBr2
Ac
8.00 · 40.0%
Si
4.00 · 20.0%
Br
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1528
eV/atom
Formation energy
-1.2386
eV/atom
Corrected total energy
-92.7150
eV
Raw total energy
-92.7150
eV

Electronic Structure

Indirect band gap
0.4739
eV
Direct band gap
0.5365
eV
DOS at Fermi level
-0.4646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1841_spg14

Decomposition

Ac2SiBr2

Computed at

2022-02-12 00:01:44.412701

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: agm003397366).

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 agm003397366
data_agm003397366
_cell_length_a     8.02393
_cell_length_b     9.03186
_cell_length_c     11.54940
_cell_angle_alpha  90.00000
_cell_angle_beta   70.07973
_cell_angle_gamma  90.00000
_cell_volume       786.91701
_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 0.75213 0.12970 0.16895 1.00000
  Ac2 Ac 0.25213 0.37030 0.16895 1.00000
  Ac3 Ac 0.74787 0.62970 0.83105 1.00000
  Ac4 Ac 0.24787 0.87030 0.83105 1.00000
  Ac5 Ac 0.72125 0.37807 0.49337 1.00000
  Ac6 Ac 0.22125 0.12193 0.49337 1.00000
  Ac7 Ac 0.77875 0.87807 0.50663 1.00000
  Ac8 Ac 0.27875 0.62193 0.50663 1.00000
  Si1 Si 0.47821 0.35412 0.33604 1.00000
  Si2 Si 0.52179 0.64588 0.66396 1.00000
  Si3 Si 0.97821 0.14588 0.33604 1.00000
  Si4 Si 0.02179 0.85412 0.66396 1.00000
  Br1 Br 0.61983 0.29503 0.96548 1.00000
  Br2 Br 0.11983 0.20497 0.96548 1.00000
  Br3 Br 0.88017 0.79503 0.03452 1.00000
  Br4 Br 0.38017 0.70497 0.03452 1.00000
  Br5 Br 0.00849 0.61841 0.33757 1.00000
  Br6 Br 0.50849 0.88159 0.33757 1.00000
  Br7 Br 0.49151 0.11841 0.66243 1.00000
  Br8 Br 0.99151 0.38159 0.66243 1.00000
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