Navigation

HEAS Data Platform · Materials Science Database

La3NdCo2

Alexandria ALEX

Alex-ID: agm005688916 · Space group: C2/m (#12)

Basic Information

Formula
La3NdCo2
Alex-ID
agm005688916
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.46
ų
Cell a
4.0985
Å
Cell b
8.7196
Å
Cell c
10.4991
Å
α angle
80.14
°
β angle
78.59
°
γ angle
76.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3NdCo2
La
6.00 · 50.0%
Nd
2.00 · 16.7%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.0830
eV/atom
Corrected total energy
-68.6002
eV
Raw total energy
-68.6002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
12.6993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_986_spg12

Decomposition

LaNd2Co La7Co3 NdCo

Computed at

2023-08-17 10:00:30.785619

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: agm005688916).

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 agm005688916
data_agm005688916
_cell_length_a     4.09846
_cell_length_b     8.71962
_cell_length_c     10.49907
_cell_angle_alpha  80.13718
_cell_angle_beta   78.58689
_cell_angle_gamma  76.44960
_cell_volume       354.46230
_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 0.06025 0.07218 0.80694 1.00000
  La2 La 0.93975 0.92782 0.19306 1.00000
  La3 La 0.68861 0.67915 0.94165 1.00000
  La4 La 0.31139 0.32085 0.05835 1.00000
  La5 La 0.81578 0.81668 0.55458 1.00000
  La6 La 0.18422 0.18332 0.44542 1.00000
  Nd1 Nd 0.43757 0.43278 0.69251 1.00000
  Nd2 Nd 0.56243 0.56722 0.30749 1.00000
  Co1 Co 0.87421 0.37309 0.87815 1.00000
  Co2 Co 0.12579 0.62691 0.12185 1.00000
  Co3 Co 0.62499 0.12338 0.62562 1.00000
  Co4 Co 0.37501 0.87662 0.37438 1.00000
Get direct link