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LiPr3Cu8

Alexandria ALEX

Alex-ID: agm003585698 · Space group: R3m (#160)

Basic Information

Formula
LiPr3Cu8
Alex-ID
agm003585698
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
208.93
ų
Cell a
5.2594
Å
Cell b
5.2594
Å
Cell c
9.2354
Å
α angle
73.46
°
β angle
73.46
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr3Cu8
Li
1.00 · 8.3%
Pr
3.00 · 25.0%
Cu
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.0521
eV/atom
Corrected total energy
-50.1703
eV
Raw total energy
-50.1703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_193_spg160

Decomposition

LiPrCu5 Li4Cu3 PrCu2

Computed at

2022-04-07 16:51:14.017874

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: agm003585698).

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 agm003585698
data_agm003585698
_cell_length_a     5.25937
_cell_length_b     5.25937
_cell_length_c     9.23538
_cell_angle_alpha  73.45665
_cell_angle_beta   73.45665
_cell_angle_gamma  60.00000
_cell_volume       208.93470
_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 0.87086 0.87086 0.38742 1.00000
  Pr1 Pr 0.38074 0.38074 0.85778 1.00000
  Pr2 Pr 0.99046 0.99046 0.02863 1.00000
  Pr3 Pr 0.50670 0.50670 0.47990 1.00000
  Cu1 Cu 0.94480 0.43076 0.19368 1.00000
  Cu2 Cu 0.44228 0.93848 0.68075 1.00000
  Cu3 Cu 0.43076 0.43076 0.19368 1.00000
  Cu4 Cu 0.93848 0.93848 0.68075 1.00000
  Cu5 Cu 0.18896 0.18896 0.43311 1.00000
  Cu6 Cu 0.68671 0.68671 0.93987 1.00000
  Cu7 Cu 0.43076 0.94480 0.19368 1.00000
  Cu8 Cu 0.93848 0.44228 0.68075 1.00000
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