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Li5(PrCu6)2

Alexandria ALEX

Alex-ID: agm005677997 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li5(PrCu6)2
Alex-ID
agm005677997
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
281.11
ų
Cell a
6.5998
Å
Cell b
6.5998
Å
Cell c
6.5998
Å
α angle
82.75
°
β angle
82.75
°
γ angle
82.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(PrCu6)2
Li
5.00 · 26.3%
Pr
2.00 · 10.5%
Cu
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.0523
eV/atom
Corrected total energy
-70.0493
eV
Raw total energy
-70.0493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

LiPrCu5 Li4Cu3 PrCu2

Computed at

2023-06-25 22:36:44.202222

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: agm005677997).

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 agm005677997
data_agm005677997
_cell_length_a     6.59979
_cell_length_b     6.59979
_cell_length_c     6.59979
_cell_angle_alpha  82.74969
_cell_angle_beta   82.74968
_cell_angle_gamma  82.74969
_cell_volume       281.10762
_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 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.90914 0.90914 0.90914 1.00000
  Li5 Li 0.09086 0.09086 0.09086 1.00000
  Pr1 Pr 0.64783 0.64783 0.64783 1.00000
  Pr2 Pr 0.35217 0.35217 0.35217 1.00000
  Cu1 Cu 0.30008 0.69992 0.00000 1.00000
  Cu2 Cu 0.69992 1.00000 0.30008 1.00000
  Cu3 Cu 0.00000 0.30008 0.69992 1.00000
  Cu4 Cu 0.69992 0.30008 1.00000 1.00000
  Cu5 Cu 0.30008 0.00000 0.69992 1.00000
  Cu6 Cu 1.00000 0.69992 0.30008 1.00000
  Cu7 Cu 0.34177 0.34177 0.84061 1.00000
  Cu8 Cu 0.34177 0.84061 0.34177 1.00000
  Cu9 Cu 0.84061 0.34177 0.34177 1.00000
  Cu10 Cu 0.65823 0.15939 0.65823 1.00000
  Cu11 Cu 0.65823 0.65823 0.15939 1.00000
  Cu12 Cu 0.15939 0.65823 0.65823 1.00000
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