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La3Ce7Co4

Alexandria ALEX

Alex-ID: agm005705664 · Space group: C2/m (#12)

Basic Information

Formula
La3Ce7Co4
Alex-ID
agm005705664
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.62
ų
Cell a
3.6263
Å
Cell b
9.4094
Å
Cell c
10.9192
Å
α angle
67.39
°
β angle
80.27
°
γ angle
78.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce7Co4
La
3.00 · 21.4%
Ce
7.00 · 50.0%
Co
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-0.0633
eV/atom
Corrected total energy
-85.7012
eV
Raw total energy
-85.7012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.7660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_35_spg12

Decomposition

CeCo La Ce

Computed at

2023-06-29 21:59:26.707079

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: agm005705664).

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 agm005705664
data_agm005705664
_cell_length_a     3.62630
_cell_length_b     9.40939
_cell_length_c     10.91924
_cell_angle_alpha  67.39388
_cell_angle_beta   80.26652
_cell_angle_gamma  78.86597
_cell_volume       335.62384
_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 0.32047 0.18100 0.17710 1.00000
  La2 La 0.67953 0.81900 0.82290 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.32157 0.81918 0.54516 1.00000
  Ce2 Ce 0.51498 0.22462 0.75104 1.00000
  Ce3 Ce 0.83926 0.41882 0.90199 1.00000
  Ce4 Ce 0.67843 0.18082 0.45484 1.00000
  Ce5 Ce 0.16074 0.58118 0.09801 1.00000
  Ce6 Ce 0.00000 0.00000 0.00000 1.00000
  Ce7 Ce 0.48502 0.77538 0.24896 1.00000
  Co1 Co 0.66343 0.42007 0.25436 1.00000
  Co2 Co 0.33657 0.57993 0.74564 1.00000
  Co3 Co 0.86686 0.90721 0.35418 1.00000
  Co4 Co 0.13314 0.09279 0.64582 1.00000
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