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LiPu2CuRh2

Alexandria ALEX

Alex-ID: agm004750697 · Space group: Ibam (#72)

Basic Information

Formula
LiPu2CuRh2
Alex-ID
agm004750697
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
221.43
ų
Cell a
5.4227
Å
Cell b
5.4504
Å
Cell c
8.4207
Å
α angle
108.88
°
β angle
108.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPu2CuRh2
Li
2.00 · 16.7%
Pu
4.00 · 33.3%
Cu
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.3107
eV/atom
Corrected total energy
-102.6090
eV
Raw total energy
-102.6090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
32.9066
Total magnetisation
19.7656
μB

Additional Information

Prototype ID

ABC2D2_34_spg72

Decomposition

LiPuRh PuCuRh

Computed at

2022-07-13 16:18:55.511759

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: agm004750697).

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 agm004750697
data_agm004750697
_cell_length_a     5.42269
_cell_length_b     5.45042
_cell_length_c     8.42070
_cell_angle_alpha  108.88272
_cell_angle_beta   108.78307
_cell_angle_gamma  90.00000
_cell_volume       221.43282
_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 0.25000 0.00000 0.00000 1.00000
  Li2 Li 0.75000 0.00000 0.00000 1.00000
  Pu1 Pu 0.66928 0.91700 0.33855 1.00000
  Pu2 Pu 0.16928 0.42155 0.33855 1.00000
  Pu3 Pu 0.83072 0.57845 0.66145 1.00000
  Pu4 Pu 0.33072 0.08300 0.66145 1.00000
  Cu1 Cu 0.75000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.50000 0.00000 1.00000
  Rh1 Rh 0.37003 0.62063 0.74005 1.00000
  Rh2 Rh 0.62997 0.37937 0.25995 1.00000
  Rh3 Rh 0.12997 0.88058 0.25995 1.00000
  Rh4 Rh 0.87003 0.11942 0.74005 1.00000
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