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Nd6CdCo2

Alexandria ALEX

Alex-ID: agm005698912 · Space group: Immm (#71)

Basic Information

Formula
Nd6CdCo2
Alex-ID
agm005698912
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
496.43
ų
Cell a
8.6461
Å
Cell b
8.6461
Å
Cell c
8.6461
Å
α angle
107.26
°
β angle
112.51
°
γ angle
108.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6CdCo2
Nd
12.00 · 66.7%
Cd
2.00 · 11.1%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.1197
eV/atom
Corrected total energy
-89.7648
eV
Raw total energy
-89.7647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
16.4306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Nd23Cd4Co7 NdCo

Computed at

2023-07-06 20:35:48.397678

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: agm005698912).

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 agm005698912
data_agm005698912
_cell_length_a     8.64609
_cell_length_b     8.64609
_cell_length_c     8.64609
_cell_angle_alpha  107.26263
_cell_angle_beta   112.50530
_cell_angle_gamma  108.69190
_cell_volume       496.42526
_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 0.53286 0.81815 0.71471 1.00000
  Nd2 Nd 0.46714 0.18185 0.28529 1.00000
  Nd3 Nd 0.10344 0.81815 0.28529 1.00000
  Nd4 Nd 0.89656 0.18185 0.71471 1.00000
  Nd5 Nd 0.79604 0.02909 0.23306 1.00000
  Nd6 Nd 0.20396 0.97091 0.76694 1.00000
  Nd7 Nd 0.20396 0.43702 0.23306 1.00000
  Nd8 Nd 0.79604 0.56298 0.76694 1.00000
  Nd9 Nd 0.68654 0.32307 0.00961 1.00000
  Nd10 Nd 0.31346 0.67693 0.99039 1.00000
  Nd11 Nd 0.31346 0.32307 0.63652 1.00000
  Nd12 Nd 0.68654 0.67693 0.36348 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.11146 0.61146 1.00000
  Co2 Co 0.50000 0.88854 0.38854 1.00000
  Co3 Co 0.66248 0.66248 1.00000 1.00000
  Co4 Co 0.33752 0.33752 0.00000 1.00000
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