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Lu3Co2Au

Alexandria ALEX

Alex-ID: agm075813662 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Lu3Co2Au
Alex-ID
agm075813662
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
113.26
ų
Cell a
3.2892
Å
Cell b
3.2892
Å
Cell c
10.4684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Co2Au
Lu
3.00 · 50.0%
Co
2.00 · 33.3%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.4603
eV/atom
Corrected total energy
-33.8501
eV
Raw total energy
-33.8501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
2.7661
Total magnetisation
0.8348
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Lu5Co2Au LuCo2 LuAu

Computed at

2025-04-16 00:07:27

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: agm075813662).

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 agm075813662
data_agm075813662
_cell_length_a     3.28921
_cell_length_b     3.28921
_cell_length_c     10.46838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.25670
_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 0.31028 1.00000
  Lu2 Lu 0.00000 0.00000 0.68972 1.00000
  Lu3 Lu 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.15888 1.00000
  Co2 Co 0.50000 0.50000 0.84112 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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