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AcInIr

Alexandria ALEX

Alex-ID: agm069892151 · Space group: C2/m (#12)

Basic Information

Formula
AcInIr
Alex-ID
agm069892151
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.56
ų
Cell a
5.9356
Å
Cell b
5.9356
Å
Cell c
7.7617
Å
α angle
58.39
°
β angle
121.61
°
γ angle
136.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcInIr
Ac
2.00 · 33.3%
In
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.5503
eV/atom
Corrected total energy
-34.7799
eV
Raw total energy
-34.7799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
3.5283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_629_spg2

Decomposition

AcInIr

Computed at

2025-04-13 22:29:49

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: agm069892151).

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 agm069892151
data_agm069892151
_cell_length_a     5.93558
_cell_length_b     5.93558
_cell_length_c     7.76173
_cell_angle_alpha  58.39131
_cell_angle_beta   121.60869
_cell_angle_gamma  136.43983
_cell_volume       155.55835
_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 0.56990 0.43010 0.32327 1.00000
  Ac2 Ac 0.43010 0.56990 0.67673 1.00000
  In1 In 0.81218 0.18782 0.91759 1.00000
  In2 In 0.18782 0.81218 0.08241 1.00000
  Ir1 Ir 0.13806 0.86194 0.67368 1.00000
  Ir2 Ir 0.86194 0.13806 0.32632 1.00000
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