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La4CoCu

Alexandria ALEX

Alex-ID: agm005805658 · Space group: P2_1/m (#11)

Basic Information

Formula
La4CoCu
Alex-ID
agm005805658
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
343.52
ų
Cell a
6.4081
Å
Cell b
7.1491
Å
Cell c
7.9431
Å
α angle
90.00
°
β angle
109.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4CoCu
La
8.00 · 66.7%
Co
2.00 · 16.7%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.0857
eV/atom
Corrected total energy
-63.0149
eV
Raw total energy
-63.0149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
14.2222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1210_spg11

Decomposition

La5Co2 La4Co LaCu2

Computed at

2023-07-28 02:18:54.385548

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: agm005805658).

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 agm005805658
data_agm005805658
_cell_length_a     6.40812
_cell_length_b     7.14913
_cell_length_c     7.94310
_cell_angle_alpha  90.00000
_cell_angle_beta   109.26317
_cell_angle_gamma  90.00000
_cell_volume       343.52019
_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 0.55388 0.25000 0.40472 1.00000
  La2 La 0.44612 0.75000 0.59528 1.00000
  La3 La 0.55482 0.25000 0.87106 1.00000
  La4 La 0.44518 0.75000 0.12894 1.00000
  La5 La 0.98483 0.00655 0.26526 1.00000
  La6 La 0.01517 0.50655 0.73474 1.00000
  La7 La 0.98483 0.49345 0.26526 1.00000
  La8 La 0.01517 0.99345 0.73474 1.00000
  Co1 Co 0.22737 0.25000 0.56052 1.00000
  Co2 Co 0.77263 0.75000 0.43948 1.00000
  Cu1 Cu 0.20477 0.25000 0.05286 1.00000
  Cu2 Cu 0.79523 0.75000 0.94714 1.00000
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