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Li8CaIr4

Alexandria ALEX

Alex-ID: agm003672330 · Space group: I4/mmm (#139)

Basic Information

Formula
Li8CaIr4
Alex-ID
agm003672330
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.73
ų
Cell a
4.9625
Å
Cell b
6.9439
Å
Cell c
6.9439
Å
α angle
82.66
°
β angle
69.06
°
γ angle
69.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8CaIr4
Li
8.00 · 61.5%
Ca
1.00 · 7.7%
Ir
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2216
eV/atom
Corrected total energy
-55.6374
eV
Raw total energy
-55.6374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Li8CaIr4

Computed at

2022-04-20 22:01:19.828469

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: agm003672330).

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 agm003672330
data_agm003672330
_cell_length_a     4.96252
_cell_length_b     6.94387
_cell_length_c     6.94387
_cell_angle_alpha  82.66414
_cell_angle_beta   69.06363
_cell_angle_gamma  69.06363
_cell_volume       208.72710
_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 0.33722 0.66278 1.00000
  Li2 Li 0.00000 0.66278 0.33722 1.00000
  Li3 Li 0.33722 0.66278 0.66278 1.00000
  Li4 Li 0.66278 0.33722 0.33722 1.00000
  Li5 Li 0.50000 0.76760 0.23240 1.00000
  Li6 Li 0.50000 0.23240 0.76760 1.00000
  Li7 Li 0.26760 0.23240 0.23240 1.00000
  Li8 Li 0.73240 0.76760 0.76760 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ir4 Ir 0.50000 0.50000 0.00000 1.00000
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