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LiPmCu11

Alexandria ALEX

Alex-ID: agm005698408 · Space group: C2/m (#12)

Basic Information

Formula
LiPmCu11
Alex-ID
agm005698408
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.39
ų
Cell a
4.8280
Å
Cell b
6.5570
Å
Cell c
6.4595
Å
α angle
82.10
°
β angle
68.06
°
γ angle
68.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPmCu11
Li
1.00 · 7.7%
Pm
1.00 · 7.7%
Cu
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.0137
eV/atom
Corrected total energy
-52.6024
eV
Raw total energy
-52.6024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

PmCu5 Cu LiCu2

Computed at

2023-06-29 15:11:58.892657

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: agm005698408).

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 agm005698408
data_agm005698408
_cell_length_a     4.82796
_cell_length_b     6.55701
_cell_length_c     6.45950
_cell_angle_alpha  82.10220
_cell_angle_beta   68.05540
_cell_angle_gamma  68.42724
_cell_volume       176.38569
_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 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.27404 0.22878 0.22475 1.00000
  Cu2 Cu 0.72596 0.77122 0.77525 1.00000
  Cu3 Cu 0.50121 0.77122 0.22475 1.00000
  Cu4 Cu 0.49879 0.22878 0.77525 1.00000
  Cu5 Cu 0.35253 0.64549 0.64086 1.00000
  Cu6 Cu 0.64747 0.35451 0.35914 1.00000
  Cu7 Cu 0.00661 0.35451 0.64086 1.00000
  Cu8 Cu 0.99339 0.64549 0.35914 1.00000
  Cu9 Cu 0.00000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Cu11 Cu 0.00000 0.00000 0.50000 1.00000
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