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Li(Nd3Co)2

Alexandria ALEX

Alex-ID: agm005703575 · Space group: Immm (#71)

Basic Information

Formula
Li(Nd3Co)2
Alex-ID
agm005703575
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
493.73
ų
Cell a
8.6284
Å
Cell b
8.6284
Å
Cell c
8.6284
Å
α angle
107.45
°
β angle
111.92
°
γ angle
109.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Nd3Co)2
Li
2.00 · 11.1%
Nd
12.00 · 66.7%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.0356
eV/atom
Corrected total energy
-90.2324
eV
Raw total energy
-90.2324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
17.7534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Nd3Co Li

Computed at

2023-07-08 13:45:12.649971

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: agm005703575).

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 agm005703575
data_agm005703575
_cell_length_a     8.62841
_cell_length_b     8.62841
_cell_length_c     8.62841
_cell_angle_alpha  107.45388
_cell_angle_beta   111.92240
_cell_angle_gamma  109.06928
_cell_volume       493.72937
_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
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.53509 0.81944 0.71566 1.00000
  Nd2 Nd 0.46491 0.18056 0.28434 1.00000
  Nd3 Nd 0.10378 0.81944 0.28434 1.00000
  Nd4 Nd 0.89622 0.18056 0.71566 1.00000
  Nd5 Nd 0.80012 0.02929 0.22917 1.00000
  Nd6 Nd 0.19988 0.97071 0.77083 1.00000
  Nd7 Nd 0.19988 0.42905 0.22917 1.00000
  Nd8 Nd 0.80012 0.57095 0.77083 1.00000
  Nd9 Nd 0.68379 0.32020 0.00399 1.00000
  Nd10 Nd 0.31621 0.67980 0.99601 1.00000
  Nd11 Nd 0.31621 0.32020 0.63642 1.00000
  Nd12 Nd 0.68379 0.67980 0.36358 1.00000
  Co1 Co 0.50000 0.11275 0.61275 1.00000
  Co2 Co 0.50000 0.88725 0.38725 1.00000
  Co3 Co 0.66791 0.66791 1.00000 1.00000
  Co4 Co 0.33209 0.33209 0.00000 1.00000
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