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Lu2Ga3Co

Alexandria ALEX

Alex-ID: agm078765862 · Space group: Cm (#8)

Basic Information

Formula
Lu2Ga3Co
Alex-ID
agm078765862
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
109.96
ų
Cell a
5.4701
Å
Cell b
5.4701
Å
Cell c
6.8900
Å
α angle
52.35
°
β angle
127.65
°
γ angle
134.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu2Ga3Co
Lu
2.00 · 33.3%
Ga
3.00 · 50.0%
Co
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.5485
eV/atom
Corrected total energy
-28.5447
eV
Raw total energy
-28.5447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0513
eV
DOS at Fermi level
4.4907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_15_spg166

Decomposition

LuGaCo Lu3Ga5Co

Computed at

2025-01-09 03:36:51

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: agm078765862).

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 agm078765862
data_agm078765862
_cell_length_a     5.47011
_cell_length_b     5.47011
_cell_length_c     6.89005
_cell_angle_alpha  52.34852
_cell_angle_beta   127.65148
_cell_angle_gamma  134.62966
_cell_volume       109.95711
_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 0.37620 0.62380 0.07894 1.00000
  Lu2 Lu 0.27739 0.72261 0.47657 1.00000
  Ga1 Ga 0.00314 0.99686 0.90320 1.00000
  Ga2 Ga 0.97300 0.02700 0.46000 1.00000
  Ga3 Ga 0.65984 0.34016 0.69341 1.00000
  Co1 Co 0.66345 0.33655 0.07786 1.00000
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