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Ac4SiI5

Alexandria ALEX

Alex-ID: agm014659355 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac4SiI5
Alex-ID
agm014659355
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
461.04
ų
Cell a
10.8083
Å
Cell b
10.8083
Å
Cell c
9.4351
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4SiI5
Ac
4.00 · 40.0%
Si
1.00 · 10.0%
I
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-1.2048
eV/atom
Corrected total energy
-41.6558
eV
Raw total energy
-41.6558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

Ac3SiI3 Ac AcI3

Computed at

2024-10-02 06:28:17.879180

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: agm014659355).

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 agm014659355
data_agm014659355
_cell_length_a     10.80835
_cell_length_b     10.80835
_cell_length_c     9.43507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.27340
_cell_volume       461.04117
_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 0.64031 0.35969 0.50000 1.00000
  Ac2 Ac 0.00000 0.00000 0.28190 1.00000
  Ac3 Ac 0.35969 0.64031 0.50000 1.00000
  Ac4 Ac 0.00000 0.00000 0.71810 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  I1 I 0.16210 0.83790 0.24684 1.00000
  I2 I 0.16210 0.83790 0.75316 1.00000
  I3 I 0.83790 0.16210 0.24684 1.00000
  I4 I 0.50000 0.50000 0.00000 1.00000
  I5 I 0.83790 0.16210 0.75316 1.00000
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