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Nd3Al8Co3

Alexandria ALEX

Alex-ID: agm008308917 · Space group: Immm (#71)

Basic Information

Formula
Nd3Al8Co3
Alex-ID
agm008308917
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
261.34
ų
Cell a
8.1978
Å
Cell b
8.1978
Å
Cell c
8.1978
Å
α angle
149.81
°
β angle
105.47
°
γ angle
82.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Al8Co3
Nd
3.00 · 21.4%
Al
8.00 · 57.1%
Co
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-0.4110
eV/atom
Corrected total energy
-71.4070
eV
Raw total energy
-71.4070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
11.8045
Total magnetisation
0.5022
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

NdAl NdAl2 AlCo

Computed at

2024-05-09 09:40:29.408957

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: agm008308917).

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 agm008308917
data_agm008308917
_cell_length_a     8.19777
_cell_length_b     8.19777
_cell_length_c     8.19777
_cell_angle_alpha  149.80820
_cell_angle_beta   105.46767
_cell_angle_gamma  82.47022
_cell_volume       261.33593
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.82772 0.82772 0.00000 1.00000
  Nd3 Nd 0.17228 0.17228 0.00000 1.00000
  Al1 Al 0.89810 0.60873 0.28937 1.00000
  Al2 Al 0.10190 0.39127 0.71063 1.00000
  Al3 Al 0.31935 0.60873 0.71063 1.00000
  Al4 Al 0.68065 0.39127 0.28937 1.00000
  Al5 Al 0.19091 0.83435 0.35657 1.00000
  Al6 Al 0.80909 0.16565 0.64343 1.00000
  Al7 Al 0.47778 0.83435 0.64343 1.00000
  Al8 Al 0.52222 0.16565 0.35657 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.21869 0.00000 0.21869 1.00000
  Co3 Co 0.78131 0.00000 0.78131 1.00000
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