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LiAcIn4Ir3

Alexandria ALEX

Alex-ID: agm085773530 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
LiAcIn4Ir3
Alex-ID
agm085773530
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
212.67
ų
Cell a
5.3693
Å
Cell b
5.3693
Å
Cell c
8.5181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcIn4Ir3
Li
1.00 · 11.1%
Ac
1.00 · 11.1%
In
4.00 · 44.4%
Ir
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3138
eV/atom
Formation energy
-0.0586
eV/atom
Corrected total energy
-44.2112
eV
Raw total energy
-44.2112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5198
Total magnetisation
0.7315
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

Ac(InIr)2 LiIn2Ir

Computed at

2025-02-23 03:21:17

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: agm085773530).

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 agm085773530
data_agm085773530
_cell_length_a     5.36931
_cell_length_b     5.36931
_cell_length_c     8.51811
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       212.67202
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  In1 In 0.33333 0.66667 0.77493 1.00000
  In2 In 0.66667 0.33333 0.22507 1.00000
  In3 In 0.66667 0.33333 0.77493 1.00000
  In4 In 0.33333 0.66667 0.22507 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
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