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Li3PrCu8

Alexandria ALEX

Alex-ID: agm003585697 · Space group: P3m1 (#156)

Basic Information

Formula
Li3PrCu8
Alex-ID
agm003585697
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
180.75
ų
Cell a
5.0152
Å
Cell b
5.0152
Å
Cell c
8.2980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3PrCu8
Li
3.00 · 25.0%
Pr
1.00 · 8.3%
Cu
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.0540
eV/atom
Corrected total energy
-44.4530
eV
Raw total energy
-44.4530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0656
eV
DOS at Fermi level
4.0273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

LiPrCu5 Li6Cu7 LiCu2

Computed at

2022-04-03 12:32:11.536134

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: agm003585697).

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 agm003585697
data_agm003585697
_cell_length_a     5.01516
_cell_length_b     5.01516
_cell_length_c     8.29803
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       180.74850
_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 0.66667 0.33333 0.39207 1.00000
  Li2 Li 0.66667 0.33333 0.05411 1.00000
  Li3 Li 0.00000 0.00000 0.96777 1.00000
  Pr1 Pr 0.00000 0.00000 0.56560 1.00000
  Cu1 Cu 0.33333 0.66667 0.49744 1.00000
  Cu2 Cu 0.33333 0.66667 0.00098 1.00000
  Cu3 Cu 0.50199 0.00399 0.76330 1.00000
  Cu4 Cu 0.50199 0.49801 0.76330 1.00000
  Cu5 Cu 0.99601 0.49801 0.76330 1.00000
  Cu6 Cu 0.16685 0.33370 0.24406 1.00000
  Cu7 Cu 0.16685 0.83315 0.24406 1.00000
  Cu8 Cu 0.66630 0.83315 0.24406 1.00000
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