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Nd5CdCo

Alexandria ALEX

Alex-ID: agm003759331 · Space group: C2/c (#15)

Basic Information

Formula
Nd5CdCo
Alex-ID
agm003759331
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
419.83
ų
Cell a
6.2645
Å
Cell b
6.2645
Å
Cell c
11.8693
Å
α angle
75.05
°
β angle
75.05
°
γ angle
71.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5CdCo
Nd
10.00 · 71.4%
Cd
2.00 · 14.3%
Co
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1362
eV/atom
Formation energy
-0.0173
eV/atom
Corrected total energy
-64.0601
eV
Raw total energy
-64.0601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
15.6891
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC5_343_spg15

Decomposition

Nd4CdCo Nd

Computed at

2022-04-19 16:48:29.875925

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: agm003759331).

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 agm003759331
data_agm003759331
_cell_length_a     6.26453
_cell_length_b     6.26453
_cell_length_c     11.86929
_cell_angle_alpha  75.04589
_cell_angle_beta   75.04589
_cell_angle_gamma  71.98270
_cell_volume       419.82946
_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 0.94522 0.58806 0.13192 1.00000
  Nd2 Nd 0.20125 0.55882 0.55565 1.00000
  Nd3 Nd 0.58806 0.94522 0.63192 1.00000
  Nd4 Nd 0.00292 0.99708 0.25000 1.00000
  Nd5 Nd 0.44118 0.79875 0.94435 1.00000
  Nd6 Nd 0.55882 0.20125 0.05565 1.00000
  Nd7 Nd 0.99708 0.00292 0.75000 1.00000
  Nd8 Nd 0.41194 0.05478 0.36808 1.00000
  Nd9 Nd 0.79875 0.44118 0.44435 1.00000
  Nd10 Nd 0.05478 0.41194 0.86808 1.00000
  Cd1 Cd 0.43278 0.56722 0.25000 1.00000
  Cd2 Cd 0.56722 0.43278 0.75000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
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