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La6NdCo2

Alexandria ALEX

Alex-ID: agm005682830 · Space group: C2/c (#15)

Basic Information

Formula
La6NdCo2
Alex-ID
agm005682830
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
550.23
ų
Cell a
9.4769
Å
Cell b
8.6085
Å
Cell c
8.6085
Å
α angle
60.29
°
β angle
68.08
°
γ angle
68.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6NdCo2
La
12.00 · 66.7%
Nd
2.00 · 11.1%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
-0.0055
eV/atom
Corrected total energy
-97.2684
eV
Raw total energy
-97.2684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
23.6442
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_1360_spg15

Decomposition

La5Co2 LaNd2Co La4Co

Computed at

2023-07-06 22:17:32.102509

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: agm005682830).

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 agm005682830
data_agm005682830
_cell_length_a     9.47686
_cell_length_b     8.60845
_cell_length_c     8.60845
_cell_angle_alpha  60.29053
_cell_angle_beta   68.08383
_cell_angle_gamma  68.08384
_cell_volume       550.22631
_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 0.61646 0.72588 0.57596 1.00000
  La2 La 0.88354 0.42404 0.27412 1.00000
  La3 La 0.38354 0.27412 0.42404 1.00000
  La4 La 0.11646 0.57596 0.72588 1.00000
  La5 La 0.94391 0.94590 0.36101 1.00000
  La6 La 0.55609 0.63899 0.05410 1.00000
  La7 La 0.05609 0.05410 0.63899 1.00000
  La8 La 0.44391 0.36101 0.94590 1.00000
  La9 La 0.15578 0.66801 0.07563 1.00000
  La10 La 0.34422 0.92437 0.33199 1.00000
  La11 La 0.84422 0.33199 0.92437 1.00000
  La12 La 0.65578 0.07563 0.66801 1.00000
  Nd1 Nd 0.25000 0.07849 0.92151 1.00000
  Nd2 Nd 0.75000 0.92151 0.07849 1.00000
  Co1 Co 0.35262 0.83582 0.73642 1.00000
  Co2 Co 0.14738 0.26358 0.16418 1.00000
  Co3 Co 0.64738 0.16418 0.26358 1.00000
  Co4 Co 0.85262 0.73642 0.83582 1.00000
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