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La4Nd3Co2

Alexandria ALEX

Alex-ID: agm005651799 · Space group: C2/m (#12)

Basic Information

Formula
La4Nd3Co2
Alex-ID
agm005651799
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.41
ų
Cell a
5.5337
Å
Cell b
6.7734
Å
Cell c
10.3082
Å
α angle
54.69
°
β angle
74.41
°
γ angle
65.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Nd3Co2
La
4.00 · 44.4%
Nd
3.00 · 33.3%
Co
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.0203
eV/atom
Corrected total energy
-48.4569
eV
Raw total energy
-48.4569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_141_spg12

Decomposition

La3NdCo LaNd2Co

Computed at

2023-06-30 19:35:22.653499

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: agm005651799).

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 agm005651799
data_agm005651799
_cell_length_a     5.53368
_cell_length_b     6.77336
_cell_length_c     10.30824
_cell_angle_alpha  54.68702
_cell_angle_beta   74.41489
_cell_angle_gamma  65.84827
_cell_volume       287.41326
_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 0.28302 0.30947 0.12294 1.00000
  La2 La 0.71698 0.69053 0.87706 1.00000
  La3 La 0.14873 0.13299 0.57087 1.00000
  La4 La 0.85127 0.86701 0.42913 1.00000
  Nd1 Nd 0.43011 0.42261 0.71749 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.56989 0.57739 0.28251 1.00000
  Co1 Co 0.35607 0.87760 0.40891 1.00000
  Co2 Co 0.64393 0.12240 0.59109 1.00000
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