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Nd3(AlCo)4

Alexandria ALEX

Alex-ID: agm002328811 · Space group: I-43m (#217)

Basic Information

Formula
Nd3(AlCo)4
Alex-ID
agm002328811
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
204.40
ų
Cell a
6.4273
Å
Cell b
6.4273
Å
Cell c
6.4273
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(AlCo)4
Co
4.00 · 36.4%
Nd
3.00 · 27.3%
Al
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.3729
eV/atom
Corrected total energy
-61.8958
eV
Raw total energy
-61.8958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

AlCo Nd

Computed at

2019-02-22 14:31:28

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: agm002328811).

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 agm002328811
data_agm002328811
_cell_length_a     6.42734
_cell_length_b     6.42734
_cell_length_c     6.42734
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       204.39613
_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
  Co1 Co 1.00000 1.00000 0.23675 1.00000
  Co2 Co 0.76325 0.76325 0.76325 1.00000
  Co3 Co 0.00000 0.23675 0.00000 1.00000
  Co4 Co 0.23675 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Al1 Al 1.00000 0.60425 1.00000 1.00000
  Al2 Al 0.39575 0.39575 0.39575 1.00000
  Al3 Al 0.60425 0.00000 0.00000 1.00000
  Al4 Al 0.00000 0.00000 0.60425 1.00000
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