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La2Ce2Si4Ir

Alexandria ALEX

Alex-ID: agm004567289 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Ce2Si4Ir
Alex-ID
agm004567289
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
211.63
ų
Cell a
6.5345
Å
Cell b
6.5345
Å
Cell c
6.5345
Å
α angle
101.37
°
β angle
113.67
°
γ angle
113.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce2Si4Ir
La
2.00 · 22.2%
Ce
2.00 · 22.2%
Si
4.00 · 44.4%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3229
eV/atom
Formation energy
-0.4870
eV/atom
Corrected total energy
-56.6588
eV
Raw total energy
-56.6588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
7.7492
Total magnetisation
1.5005
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Ce2Si2Ir LaSi

Computed at

2022-06-19 20:46:40.283299

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: agm004567289).

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 agm004567289
data_agm004567289
_cell_length_a     6.53447
_cell_length_b     6.53447
_cell_length_c     6.53447
_cell_angle_alpha  101.37196
_cell_angle_beta   113.66643
_cell_angle_gamma  113.66643
_cell_volume       211.63372
_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 0.75000 0.25000 1.00000
  La2 La 0.50000 0.25000 0.75000 1.00000
  Ce1 Ce 0.00000 0.66617 0.66617 1.00000
  Ce2 Ce 1.00000 0.33383 0.33383 1.00000
  Si1 Si 0.00000 0.76036 0.23964 1.00000
  Si2 Si 0.52072 0.76036 0.76036 1.00000
  Si3 Si 0.00000 0.23964 0.76036 1.00000
  Si4 Si 0.47928 0.23964 0.23964 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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