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La4CdIr2

Alexandria ALEX

Alex-ID: agm096153907 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La4CdIr2
Alex-ID
agm096153907
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
239.06
ų
Cell a
4.3013
Å
Cell b
7.4652
Å
Cell c
7.4457
Å
α angle
89.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4CdIr2
La
4.00 · 57.1%
Cd
1.00 · 14.3%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.5478
eV/atom
Corrected total energy
-42.1900
eV
Raw total energy
-42.1900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
5.1212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

La2Ir La3Cd3Ir La5Ir3

Computed at

2025-04-10 16:08:31

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: agm096153907).

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 agm096153907
data_agm096153907
_cell_length_a     4.30130
_cell_length_b     7.46519
_cell_length_c     7.44572
_cell_angle_alpha  89.27736
_cell_angle_beta   89.99901
_cell_angle_gamma  89.99862
_cell_volume       239.06307
_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
  La1 La 0.50000 0.80339 0.83195 1.00000
  La2 La 0.00002 0.79710 0.33863 1.00000
  La3 La 0.99997 0.20285 0.66131 1.00000
  La4 La 0.50000 0.19666 0.16811 1.00000
  Cd1 Cd 0.00000 0.50000 0.99995 1.00000
  Ir1 Ir 0.00000 0.00005 0.00003 1.00000
  Ir2 Ir 0.50000 0.99996 0.50001 1.00000
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