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Ac8In2Ir3

Alexandria ALEX

Alex-ID: agm005643172 · Space group: P-1 (#2)

Basic Information

Formula
Ac8In2Ir3
Alex-ID
agm005643172
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
472.42
ų
Cell a
7.3283
Å
Cell b
7.5462
Å
Cell c
9.7151
Å
α angle
110.06
°
β angle
110.51
°
γ angle
81.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8In2Ir3
Ac
8.00 · 61.5%
In
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-0.4946
eV/atom
Corrected total energy
-71.4201
eV
Raw total energy
-71.4201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_447_spg2

Decomposition

AcIn Ac2Ir

Computed at

2023-06-15 23:11:42.265060

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: agm005643172).

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 agm005643172
data_agm005643172
_cell_length_a     7.32829
_cell_length_b     7.54623
_cell_length_c     9.71506
_cell_angle_alpha  110.06441
_cell_angle_beta   110.51298
_cell_angle_gamma  81.51538
_cell_volume       472.41897
_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 0.03707 0.72381 0.37456 1.00000
  Ac2 Ac 0.96293 0.27619 0.62544 1.00000
  Ac3 Ac 0.89046 0.15763 0.17210 1.00000
  Ac4 Ac 0.10954 0.84237 0.82790 1.00000
  Ac5 Ac 0.68808 0.60776 0.91244 1.00000
  Ac6 Ac 0.53959 0.04473 0.72189 1.00000
  Ac7 Ac 0.46041 0.95527 0.27811 1.00000
  Ac8 Ac 0.31192 0.39224 0.08756 1.00000
  In1 In 0.34961 0.39854 0.52226 1.00000
  In2 In 0.65039 0.60146 0.47774 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.91259 0.23607 0.89661 1.00000
  Ir3 Ir 0.08741 0.76393 0.10339 1.00000
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