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Ac2La5Ir4

Alexandria ALEX

Alex-ID: agm005654796 · Space group: C2/m (#12)

Basic Information

Formula
Ac2La5Ir4
Alex-ID
agm005654796
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.17
ų
Cell a
4.0891
Å
Cell b
7.5040
Å
Cell c
12.1636
Å
α angle
108.58
°
β angle
99.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La5Ir4
Ac
2.00 · 18.2%
La
5.00 · 45.5%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1933
eV/atom
Formation energy
-0.4579
eV/atom
Corrected total energy
-73.3353
eV
Raw total energy
-73.3353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_316_spg12

Decomposition

La5Ir3 Ac2Ir

Computed at

2023-06-21 23:39:52.121423

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: agm005654796).

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 agm005654796
data_agm005654796
_cell_length_a     4.08910
_cell_length_b     7.50400
_cell_length_c     12.16358
_cell_angle_alpha  108.58134
_cell_angle_beta   99.67668
_cell_angle_gamma  90.00002
_cell_volume       348.17198
_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 0.42779 0.39560 0.85558 1.00000
  Ac2 Ac 0.57221 0.60440 0.14442 1.00000
  La1 La 0.82315 0.57249 0.64629 1.00000
  La2 La 0.17685 0.42751 0.35371 1.00000
  La3 La 0.81512 0.04017 0.63024 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  La5 La 0.18488 0.95983 0.36976 1.00000
  Ir1 Ir 0.29049 0.28514 0.58098 1.00000
  Ir2 Ir 0.97718 0.69130 0.95436 1.00000
  Ir3 Ir 0.70951 0.71486 0.41902 1.00000
  Ir4 Ir 0.02282 0.30870 0.04564 1.00000
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