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CsAl2InI8

Alexandria ALEX

Alex-ID: agm066418822 · Space group: C2/m (#12)

Basic Information

Formula
CsAl2InI8
Alex-ID
agm066418822
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
590.16
ų
Cell a
8.3454
Å
Cell b
8.5270
Å
Cell c
10.4026
Å
α angle
75.74
°
β angle
66.21
°
γ angle
60.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAl2InI8
Cs
1.00 · 8.3%
Al
2.00 · 16.7%
In
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.8070
eV/atom
Corrected total energy
-33.2016
eV
Raw total energy
-33.2016
eV

Electronic Structure

Indirect band gap
2.6066
eV
Direct band gap
2.8175
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

AlInI4 CsAlI4

Computed at

2025-02-06 20:47:50

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: agm066418822).

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 agm066418822
data_agm066418822
_cell_length_a     8.34542
_cell_length_b     8.52696
_cell_length_c     10.40264
_cell_angle_alpha  75.73705
_cell_angle_beta   66.20506
_cell_angle_gamma  60.80595
_cell_volume       590.15720
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.25305 0.18159 0.31366 1.00000
  Al2 Al 0.74695 0.81841 0.68634 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  I1 I 0.12188 0.17700 0.58003 1.00000
  I2 I 0.45765 0.86452 0.22081 1.00000
  I3 I 0.87812 0.82300 0.41997 1.00000
  I4 I 0.46479 0.35443 0.21465 1.00000
  I5 I 0.53521 0.64557 0.78535 1.00000
  I6 I 0.96825 0.35455 0.21506 1.00000
  I7 I 0.03175 0.64545 0.78494 1.00000
  I8 I 0.54235 0.13548 0.77919 1.00000
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