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Lu3Ga8Cu3

Alexandria ALEX

Alex-ID: agm005237753 · Space group: Immm (#71)

Basic Information

Formula
Lu3Ga8Cu3
Alex-ID
agm005237753
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
241.30
ų
Cell a
7.9673
Å
Cell b
7.9673
Å
Cell c
7.9673
Å
α angle
149.21
°
β angle
107.96
°
γ angle
80.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Ga8Cu3
Lu
3.00 · 21.4%
Ga
8.00 · 57.1%
Cu
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4221
eV/atom
Corrected total energy
-56.1868
eV
Raw total energy
-56.1868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0795
eV
DOS at Fermi level
3.8216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Lu3Ga8Cu3

Computed at

2023-05-06 18:20:12.210849

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: agm005237753).

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 agm005237753
data_agm005237753
_cell_length_a     7.96729
_cell_length_b     7.96729
_cell_length_c     7.96729
_cell_angle_alpha  149.20777
_cell_angle_beta   107.96303
_cell_angle_gamma  80.36142
_cell_volume       241.29827
_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 0.69833 0.69833 0.00000 1.00000
  Lu3 Lu 0.30167 0.30167 0.00000 1.00000
  Ga1 Ga 0.57839 0.86884 0.70955 1.00000
  Ga2 Ga 0.42161 0.13116 0.29045 1.00000
  Ga3 Ga 0.15928 0.86884 0.29045 1.00000
  Ga4 Ga 0.84072 0.13116 0.70955 1.00000
  Ga5 Ga 0.28833 0.65349 0.63484 1.00000
  Ga6 Ga 0.71167 0.34651 0.36516 1.00000
  Ga7 Ga 0.01865 0.65349 0.36516 1.00000
  Ga8 Ga 0.98135 0.34651 0.63484 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.31898 0.50000 0.81898 1.00000
  Cu3 Cu 0.68102 0.50000 0.18102 1.00000
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