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La6PrCu8

Alexandria ALEX

Alex-ID: agm072859935 · Space group: R-3 (#148)

Basic Information

Formula
La6PrCu8
Alex-ID
agm072859935
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
367.20
ų
Cell a
7.6103
Å
Cell b
7.6103
Å
Cell c
7.6103
Å
α angle
106.99
°
β angle
106.99
°
γ angle
106.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6PrCu8
La
6.00 · 40.0%
Pr
1.00 · 6.7%
Cu
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.0708
eV/atom
Corrected total energy
-68.6901
eV
Raw total energy
-68.6901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_104_spg148

Decomposition

La2PrCu6 PrCu LaCu

Computed at

2024-10-08 07:28:25.692329

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: agm072859935).

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 agm072859935
data_agm072859935
_cell_length_a     7.61027
_cell_length_b     7.61027
_cell_length_c     7.61027
_cell_angle_alpha  106.98710
_cell_angle_beta   106.98710
_cell_angle_gamma  106.98710
_cell_volume       367.19715
_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
  La1 La 0.35990 0.84216 0.71780 1.00000
  La2 La 0.84216 0.71780 0.35990 1.00000
  La3 La 0.71780 0.35990 0.84216 1.00000
  La4 La 0.64010 0.15784 0.28220 1.00000
  La5 La 0.15784 0.28220 0.64010 1.00000
  La6 La 0.28220 0.64010 0.15784 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.64371 0.64371 0.64371 1.00000
  Cu2 Cu 0.35629 0.35629 0.35629 1.00000
  Cu3 Cu 0.67701 0.96485 0.57461 1.00000
  Cu4 Cu 0.96485 0.57461 0.67701 1.00000
  Cu5 Cu 0.57461 0.67701 0.96485 1.00000
  Cu6 Cu 0.32299 0.03515 0.42539 1.00000
  Cu7 Cu 0.03515 0.42539 0.32299 1.00000
  Cu8 Cu 0.42539 0.32299 0.03515 1.00000
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