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Ac8AlIn3I4

Alexandria ALEX

Alex-ID: agm004736637 · Space group: R-3m (#166)

Basic Information

Formula
Ac8AlIn3I4
Alex-ID
agm004736637
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
640.92
ų
Cell a
9.7595
Å
Cell b
9.6002
Å
Cell c
9.7421
Å
α angle
120.40
°
β angle
120.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8AlIn3I4
Ac
8.00 · 50.0%
Al
1.00 · 6.3%
In
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-0.6264
eV/atom
Corrected total energy
-61.1450
eV
Raw total energy
-61.1450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
13.6569
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ac2Al2I Ac5In3 AcI3 Ac

Computed at

2022-07-03 17:47:30.370609

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: agm004736637).

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 agm004736637
data_agm004736637
_cell_length_a     9.75951
_cell_length_b     9.60016
_cell_length_c     9.74214
_cell_angle_alpha  120.39957
_cell_angle_beta   120.05899
_cell_angle_gamma  90.00000
_cell_volume       640.91976
_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 0.23747 0.72123 0.98408 1.00000
  Ac2 Ac 0.23754 0.72125 0.47509 1.00000
  Ac3 Ac 0.25761 0.27319 0.51523 1.00000
  Ac4 Ac 0.74661 0.72123 0.98408 1.00000
  Ac5 Ac 0.25339 0.27877 0.01592 1.00000
  Ac6 Ac 0.74239 0.72681 0.48477 1.00000
  Ac7 Ac 0.76246 0.27875 0.52491 1.00000
  Ac8 Ac 0.76253 0.27877 0.01592 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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