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Li4Ca8Ir

Alexandria ALEX

Alex-ID: agm097642885 · Space group: Cm (#8)

Basic Information

Formula
Li4Ca8Ir
Alex-ID
agm097642885
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
426.52
ų
Cell a
6.1454
Å
Cell b
9.6515
Å
Cell c
9.6509
Å
α angle
49.76
°
β angle
101.35
°
γ angle
101.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ca8Ir
Li
4.00 · 30.8%
Ca
8.00 · 61.5%
Ir
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.0391
eV/atom
Corrected total energy
-33.0414
eV
Raw total energy
-33.0414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_190_spg12

Decomposition

Li2Ca Ca5Ir Ca

Computed at

2025-06-16 10:33:00

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: agm097642885).

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 agm097642885
data_agm097642885
_cell_length_a     6.14539
_cell_length_b     9.65146
_cell_length_c     9.65092
_cell_angle_alpha  49.75546
_cell_angle_beta   101.34798
_cell_angle_gamma  101.34603
_cell_volume       426.52222
_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 0.01132 0.93198 0.93221 1.00000
  Li2 Li 0.90290 0.52301 0.09673 1.00000
  Li3 Li 0.13145 0.43620 0.43589 1.00000
  Li4 Li 0.90311 0.09675 0.52305 1.00000
  Ca1 Ca 0.77166 0.13597 0.13596 1.00000
  Ca2 Ca 0.64897 0.68844 0.24399 1.00000
  Ca3 Ca 0.79652 0.66984 0.66988 1.00000
  Ca4 Ca 0.64898 0.24389 0.68846 1.00000
  Ca5 Ca 0.25534 0.84301 0.33564 1.00000
  Ca6 Ca 0.37581 0.27792 0.27780 1.00000
  Ca7 Ca 0.25530 0.33560 0.84290 1.00000
  Ca8 Ca 0.37521 0.81805 0.81811 1.00000
  Ir1 Ir 0.42341 0.99935 0.99939 1.00000
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