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AcLa5Ir3

Alexandria ALEX

Alex-ID: agm072562906 · Space group: P6/mmm (#191)

Basic Information

Formula
AcLa5Ir3
Alex-ID
agm072562906
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
276.37
ų
Cell a
6.1610
Å
Cell b
6.1610
Å
Cell c
8.4074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5Ir3
Ac
1.00 · 11.1%
La
5.00 · 55.6%
Ir
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2183
eV/atom
Formation energy
-0.4063
eV/atom
Corrected total energy
-58.9851
eV
Raw total energy
-58.9851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3472
Total magnetisation
0.0182
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

La2Ir Ac2Ir

Computed at

2024-09-24 12:45:19.917819

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: agm072562906).

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 agm072562906
data_agm072562906
_cell_length_a     6.16103
_cell_length_b     6.16103
_cell_length_c     8.40737
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       276.37427
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  La2 La 0.66667 0.33333 0.77108 1.00000
  La3 La 0.33333 0.66667 0.22892 1.00000
  La4 La 0.33333 0.66667 0.77108 1.00000
  La5 La 0.66667 0.33333 0.22892 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
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