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LiCe2Si2Ir5

Alexandria ALEX

Alex-ID: agm005133358 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiCe2Si2Ir5
Alex-ID
agm005133358
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
338.37
ų
Cell a
3.5633
Å
Cell b
9.7446
Å
Cell c
9.7446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCe2Si2Ir5
Li
2.00 · 10.0%
Ce
4.00 · 20.0%
Si
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2285
eV/atom
Formation energy
-0.6259
eV/atom
Corrected total energy
-150.3829
eV
Raw total energy
-150.3829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4721
Total magnetisation
1.2139
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

CeSiIr2 Li2Ir LiSiIr2 CeIr2

Computed at

2022-07-14 22:19:23.435226

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: agm005133358).

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 agm005133358
data_agm005133358
_cell_length_a     3.56333
_cell_length_b     9.74464
_cell_length_c     9.74464
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.36720
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.67549 0.17549 1.00000
  Ce2 Ce 0.00000 0.32451 0.82451 1.00000
  Ce3 Ce 0.00000 0.17549 0.32451 1.00000
  Ce4 Ce 0.00000 0.82451 0.67549 1.00000
  Si1 Si 0.00000 0.12494 0.62494 1.00000
  Si2 Si 0.00000 0.87506 0.37506 1.00000
  Si3 Si 0.00000 0.62494 0.87506 1.00000
  Si4 Si 0.00000 0.37506 0.12494 1.00000
  Ir1 Ir 0.50000 0.21243 0.06722 1.00000
  Ir2 Ir 0.50000 0.78757 0.93278 1.00000
  Ir3 Ir 0.50000 0.06722 0.78757 1.00000
  Ir4 Ir 0.50000 0.71243 0.43278 1.00000
  Ir5 Ir 0.50000 0.93278 0.21243 1.00000
  Ir6 Ir 0.50000 0.28757 0.56722 1.00000
  Ir7 Ir 0.50000 0.56722 0.71243 1.00000
  Ir8 Ir 0.50000 0.43278 0.28757 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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