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Ac(InI2)4

Alexandria ALEX

Alex-ID: agm097363565 · Space group: Pm (#6)

Basic Information

Formula
Ac(InI2)4
Alex-ID
agm097363565
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
601.32
ų
Cell a
4.9085
Å
Cell b
12.0865
Å
Cell c
11.0968
Å
α angle
65.98
°
β angle
89.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(InI2)4
Ac
1.00 · 7.7%
In
4.00 · 30.8%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.7139
eV/atom
Corrected total energy
-36.8688
eV
Raw total energy
-36.8688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1233_spg6

Decomposition

AcIn2I5 InI InI2

Computed at

2025-06-16 03:11:57

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: agm097363565).

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 agm097363565
data_agm097363565
_cell_length_a     4.90854
_cell_length_b     12.08653
_cell_length_c     11.09678
_cell_angle_alpha  65.97815
_cell_angle_beta   89.95134
_cell_angle_gamma  89.99682
_cell_volume       601.32158
_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 0.73072 0.11694 0.93332 1.00000
  In1 In 0.23040 0.87752 0.12140 1.00000
  In2 In 0.73082 0.54705 0.87260 1.00000
  In3 In 0.23125 0.36227 0.48142 1.00000
  In4 In 0.73099 0.92347 0.60334 1.00000
  I1 I 0.23062 0.25881 0.01835 1.00000
  I2 I 0.23003 0.62767 0.30961 1.00000
  I3 I 0.23110 0.71483 0.67899 1.00000
  I4 I 0.23107 0.10243 0.72806 1.00000
  I5 I 0.72998 0.96652 0.26266 1.00000
  I6 I 0.73140 0.27927 0.36844 1.00000
  I7 I 0.73102 0.39477 0.67858 1.00000
  I8 I 0.73060 0.82845 0.94323 1.00000
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