Navigation

HEAS Data Platform · Materials Science Database

La(CuIr)2

Alexandria ALEX

Alex-ID: agm002919085 · Space group: I4/mmm (#139)

Basic Information

Formula
La(CuIr)2
Alex-ID
agm002919085
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.87
ų
Cell a
3.9631
Å
Cell b
3.9631
Å
Cell c
6.2571
Å
α angle
71.54
°
β angle
71.54
°
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
0.3408
eV/atom
Formation energy
-0.0926
eV/atom
Corrected total energy
-31.4325
eV
Raw total energy
-31.4325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

LaIr2 Cu

Computed at

2017-11-11 11:16:49

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: agm002919085).

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 agm002919085
data_agm002919085
_cell_length_a     3.96308
_cell_length_b     3.96308
_cell_length_c     6.25705
_cell_angle_alpha  71.53717
_cell_angle_beta   71.53717
_cell_angle_gamma  90.00000
_cell_volume       87.86634
_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 0.75000 0.25000 0.50000 1.00000
  Ir2 Ir 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.39343 0.39343 0.21314 1.00000
  Cu2 Cu 0.60657 0.60657 0.78686 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
Get direct link