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Lu3Co2Cu7

Alexandria ALEX

Alex-ID: agm101823909 · Space group: R-3m (#166)

Basic Information

Formula
Lu3Co2Cu7
Alex-ID
agm101823909
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
180.80
ų
Cell a
8.7899
Å
Cell b
8.7899
Å
Cell c
8.7899
Å
α angle
33.15
°
β angle
33.15
°
γ angle
33.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Co2Cu7
Lu
3.00 · 25.0%
Co
2.00 · 16.7%
Cu
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-0.1140
eV/atom
Corrected total energy
-58.2981
eV
Raw total energy
-58.2981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
13.9532
Total magnetisation
-1.7864
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Lu6Cu23 LuCo3 LuCu2

Computed at

2025-05-15 21:46:05

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: agm101823909).

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 agm101823909
data_agm101823909
_cell_length_a     8.78985
_cell_length_b     8.78985
_cell_length_c     8.78985
_cell_angle_alpha  33.15382
_cell_angle_beta   33.15382
_cell_angle_gamma  33.15382
_cell_volume       180.80025
_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
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Lu2 Lu 0.86077 0.86077 0.86077 1.00000
  Lu3 Lu 0.13923 0.13923 0.13923 1.00000
  Co1 Co 0.66736 0.66736 0.66736 1.00000
  Co2 Co 0.33264 0.33264 0.33264 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.41750 0.41750 0.92019 1.00000
  Cu3 Cu 0.92019 0.41750 0.41750 1.00000
  Cu4 Cu 0.41750 0.92019 0.41750 1.00000
  Cu5 Cu 0.58250 0.58250 0.07981 1.00000
  Cu6 Cu 0.58250 0.07981 0.58250 1.00000
  Cu7 Cu 0.07981 0.58250 0.58250 1.00000
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