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LiCa2Si2Ir5

Alexandria ALEX

Alex-ID: agm005133355 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiCa2Si2Ir5
Alex-ID
agm005133355
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
319.26
ų
Cell a
3.1669
Å
Cell b
10.0404
Å
Cell c
10.0404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2Si2Ir5
Li
2.00 · 10.0%
Ca
4.00 · 20.0%
Si
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-0.4948
eV/atom
Corrected total energy
-132.0335
eV
Raw total energy
-132.0335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
9.2452
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Ca(SiIr)2 Ca2SiIr2 LiSiIr2 CaIr2

Computed at

2022-07-14 22:15:59.904737

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: agm005133355).

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 agm005133355
data_agm005133355
_cell_length_a     3.16693
_cell_length_b     10.04041
_cell_length_c     10.04041
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.25718
_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
  Ca1 Ca 0.00000 0.67306 0.17306 1.00000
  Ca2 Ca 0.00000 0.32694 0.82694 1.00000
  Ca3 Ca 0.00000 0.17306 0.32694 1.00000
  Ca4 Ca 0.00000 0.82694 0.67306 1.00000
  Si1 Si 0.00000 0.13107 0.63107 1.00000
  Si2 Si 0.00000 0.86893 0.36893 1.00000
  Si3 Si 0.00000 0.63107 0.86893 1.00000
  Si4 Si 0.00000 0.36893 0.13107 1.00000
  Ir1 Ir 0.50000 0.20412 0.06460 1.00000
  Ir2 Ir 0.50000 0.79588 0.93540 1.00000
  Ir3 Ir 0.50000 0.06460 0.79588 1.00000
  Ir4 Ir 0.50000 0.70412 0.43540 1.00000
  Ir5 Ir 0.50000 0.93540 0.20412 1.00000
  Ir6 Ir 0.50000 0.29588 0.56460 1.00000
  Ir7 Ir 0.50000 0.56460 0.70412 1.00000
  Ir8 Ir 0.50000 0.43540 0.29588 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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