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CeNd5Cd6

Alexandria ALEX

Alex-ID: agm014664182 · Space group: Cmmm (#65)

Basic Information

Formula
CeNd5Cd6
Alex-ID
agm014664182
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
342.91
ų
Cell a
8.6793
Å
Cell b
8.6793
Å
Cell c
7.5868
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd5Cd6
Ce
1.00 · 8.3%
Nd
5.00 · 41.7%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.2777
eV/atom
Corrected total energy
-38.6690
eV
Raw total energy
-38.6690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
19.1804
Total magnetisation
3.5795
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

NdCd2 NdCd Ce

Computed at

2024-12-05 00:43:13

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: agm014664182).

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 agm014664182
data_agm014664182
_cell_length_a     8.67933
_cell_length_b     8.67933
_cell_length_c     7.58675
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.13001
_cell_volume       342.91056
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.66576 0.33424 0.50000 1.00000
  Nd2 Nd 0.33409 0.66591 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.66591 0.33409 0.00000 1.00000
  Nd5 Nd 0.33424 0.66576 0.50000 1.00000
  Cd1 Cd 0.83248 0.16752 0.25081 1.00000
  Cd2 Cd 0.83248 0.16752 0.74919 1.00000
  Cd3 Cd 0.50000 0.50000 0.74995 1.00000
  Cd4 Cd 0.50000 0.50000 0.25005 1.00000
  Cd5 Cd 0.16752 0.83248 0.25081 1.00000
  Cd6 Cd 0.16752 0.83248 0.74919 1.00000
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