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LaNd3Co2

Alexandria ALEX

Alex-ID: agm005688906 · Space group: C2/m (#12)

Basic Information

Formula
LaNd3Co2
Alex-ID
agm005688906
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.50
ų
Cell a
3.8168
Å
Cell b
8.8002
Å
Cell c
10.2706
Å
α angle
79.79
°
β angle
79.29
°
γ angle
77.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd3Co2
La
2.00 · 16.7%
Nd
6.00 · 50.0%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.0552
eV/atom
Corrected total energy
-67.6465
eV
Raw total energy
-67.6465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
14.9417
Total magnetisation
0.2113
μB

Additional Information

Prototype ID

AB2C3_1453_spg12

Decomposition

LaNd2Co NdCo

Computed at

2023-08-17 09:57:30.866890

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: agm005688906).

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 agm005688906
data_agm005688906
_cell_length_a     3.81677
_cell_length_b     8.80019
_cell_length_c     10.27055
_cell_angle_alpha  79.78803
_cell_angle_beta   79.29155
_cell_angle_gamma  77.47549
_cell_volume       327.50471
_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 0.83902 0.55795 0.76401 1.00000
  La2 La 0.16098 0.44205 0.23599 1.00000
  Nd1 Nd 0.15767 0.93612 0.74855 1.00000
  Nd2 Nd 0.84233 0.06388 0.25145 1.00000
  Nd3 Nd 0.41601 0.22235 0.94564 1.00000
  Nd4 Nd 0.58399 0.77765 0.05436 1.00000
  Nd5 Nd 0.58750 0.27311 0.55189 1.00000
  Nd6 Nd 0.41250 0.72689 0.44811 1.00000
  Co1 Co 0.23478 0.59121 0.93923 1.00000
  Co2 Co 0.76522 0.40879 0.06077 1.00000
  Co3 Co 0.76462 0.92459 0.54617 1.00000
  Co4 Co 0.23538 0.07541 0.45383 1.00000
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