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LiCu2H5Ir

Alexandria ALEX

Alex-ID: agm005178299 · Space group: Immm (#71)

Basic Information

Formula
LiCu2H5Ir
Alex-ID
agm005178299
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
75.83
ų
Cell a
3.6458
Å
Cell b
4.6565
Å
Cell c
5.3568
Å
α angle
115.76
°
β angle
109.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu2H5Ir
Li
1.00 · 11.1%
Cu
2.00 · 22.2%
H
5.00 · 55.6%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-0.0796
eV/atom
Corrected total energy
-36.0095
eV
Raw total energy
-36.0095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

CuH6Ir Li2H7Ir Ir Cu

Computed at

2023-01-07 21:09:13.987491

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: agm005178299).

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 agm005178299
data_agm005178299
_cell_length_a     3.64583
_cell_length_b     4.65652
_cell_length_c     5.35677
_cell_angle_alpha  115.76230
_cell_angle_beta   109.89521
_cell_angle_gamma  90.00000
_cell_volume       75.83034
_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 0.50000 0.00000 1.00000
  Cu1 Cu 0.22052 0.22052 0.44103 1.00000
  Cu2 Cu 0.77948 0.77948 0.55897 1.00000
  H1 H 0.62641 0.85226 0.25282 1.00000
  H2 H 0.37359 0.14774 0.74718 1.00000
  H3 H 0.37359 0.59944 0.74718 1.00000
  H4 H 0.62641 0.40056 0.25282 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
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