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La(CuIr)2

Alexandria ALEX

Alex-ID: agm002919084 · Space group: I4/mmm (#139)

Basic Information

Formula
La(CuIr)2
Alex-ID
agm002919084
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
92.61
ų
Cell a
4.2677
Å
Cell b
4.2677
Å
Cell c
5.9129
Å
α angle
68.85
°
β angle
68.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(CuIr)2
Ir
2.00 · 40.0%
Cu
2.00 · 40.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2845
eV/atom
Formation energy
-0.1489
eV/atom
Corrected total energy
-31.7138
eV
Raw total energy
-31.7138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

LaIr2 Cu

Computed at

2017-06-20 22:51:21

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: agm002919084).

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 agm002919084
data_agm002919084
_cell_length_a     4.26772
_cell_length_b     4.26772
_cell_length_c     5.91294
_cell_angle_alpha  68.84577
_cell_angle_beta   68.84577
_cell_angle_gamma  90.00000
_cell_volume       92.61346
_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
  Ir1 Ir 0.38184 0.38184 0.23632 1.00000
  Ir2 Ir 0.61816 0.61816 0.76368 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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