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Li4CuIr

Alexandria ALEX

Alex-ID: agm005752370 · Space group: C2/m (#12)

Basic Information

Formula
Li4CuIr
Alex-ID
agm005752370
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
80.74
ų
Cell a
4.5809
Å
Cell b
4.6069
Å
Cell c
4.7595
Å
α angle
77.63
°
β angle
76.90
°
γ angle
117.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CuIr
Li
4.00 · 66.7%
Cu
1.00 · 16.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.0691
eV/atom
Corrected total energy
-21.0908
eV
Raw total energy
-21.0908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0498
eV
DOS at Fermi level
1.4955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1911_spg12

Decomposition

Li4Cu3 Li2Ir Li

Computed at

2023-07-28 22:02:54.823156

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: agm005752370).

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 agm005752370
data_agm005752370
_cell_length_a     4.58090
_cell_length_b     4.60686
_cell_length_c     4.75954
_cell_angle_alpha  77.63079
_cell_angle_beta   76.89605
_cell_angle_gamma  117.40193
_cell_volume       80.74279
_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 0.33541 0.16424 0.50169 1.00000
  Li2 Li 0.66165 0.84125 0.50050 1.00000
  Li3 Li 0.83706 0.66199 0.00237 1.00000
  Li4 Li 0.15953 0.34401 0.99983 1.00000
  Cu1 Cu 0.49712 0.00241 0.00187 1.00000
  Ir1 Ir 0.99805 0.50237 0.50154 1.00000
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