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HEAS Data Platform · Materials Science Database

Li2Pm5Cu12

Alexandria ALEX

Alex-ID: agm005684660 · Space group: C2/m (#12)

Basic Information

Formula
Li2Pm5Cu12
Alex-ID
agm005684660
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.43
ų
Cell a
6.6633
Å
Cell b
6.7559
Å
Cell c
8.3304
Å
α angle
66.08
°
β angle
87.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pm5Cu12
Li
2.00 · 10.5%
Pm
5.00 · 26.3%
Cu
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.0554
eV/atom
Corrected total energy
-78.5527
eV
Raw total energy
-78.5527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_275_spg12

Decomposition

LiPmCu4 PmCu2 Li

Computed at

2023-06-25 23:13:17.856718

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: agm005684660).

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 agm005684660
data_agm005684660
_cell_length_a     6.66328
_cell_length_b     6.75586
_cell_length_c     8.33038
_cell_angle_alpha  66.07782
_cell_angle_beta   87.62087
_cell_angle_gamma  90.00000
_cell_volume       342.43457
_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 0.72250 0.00000 1.00000
  Li2 Li 1.00000 0.27750 1.00000 1.00000
  Pm1 Pm 0.56969 0.75670 0.48659 1.00000
  Pm2 Pm 0.04940 0.69812 0.60376 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.95060 0.30188 0.39624 1.00000
  Pm5 Pm 0.43031 0.24330 0.51341 1.00000
  Cu1 Cu 0.09187 0.11368 0.77263 1.00000
  Cu2 Cu 0.75610 0.32384 0.72766 1.00000
  Cu3 Cu 0.75610 0.94850 0.72766 1.00000
  Cu4 Cu 0.34825 0.41174 0.80395 1.00000
  Cu5 Cu 0.34825 0.78431 0.80395 1.00000
  Cu6 Cu 0.66496 0.55162 0.89675 1.00000
  Cu7 Cu 0.33504 0.44838 0.10325 1.00000
  Cu8 Cu 0.65175 0.58826 0.19605 1.00000
  Cu9 Cu 0.65175 0.21569 0.19605 1.00000
  Cu10 Cu 0.24390 0.67616 0.27234 1.00000
  Cu11 Cu 0.24390 0.05150 0.27234 1.00000
  Cu12 Cu 0.90813 0.88632 0.22737 1.00000
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