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CeNd8Sm5

Alexandria ALEX

Alex-ID: agm006111817 · Space group: C2 (#5)

Basic Information

Formula
CeNd8Sm5
Alex-ID
agm006111817
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
489.66
ų
Cell a
8.6796
Å
Cell b
8.6516
Å
Cell c
8.6796
Å
α angle
115.62
°
β angle
99.65
°
γ angle
113.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd8Sm5
Ce
1.00 · 7.1%
Nd
8.00 · 57.1%
Sm
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
0.1781
eV/atom
Corrected total energy
-65.2365
eV
Raw total energy
-65.2365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
26.2363
Total magnetisation
1.1444
μB

Additional Information

Prototype ID

AB5C8_130_spg5

Decomposition

Nd3Sm5 Ce Nd

Computed at

2023-08-11 09:53:42.187330

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: agm006111817).

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 agm006111817
data_agm006111817
_cell_length_a     8.67961
_cell_length_b     8.65157
_cell_length_c     8.67964
_cell_angle_alpha  115.61606
_cell_angle_beta   99.65022
_cell_angle_gamma  113.74867
_cell_volume       489.66382
_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 0.41312 0.49999 0.91312 1.00000
  Nd1 Nd 0.13078 0.64969 0.90483 1.00000
  Nd2 Nd 0.90847 0.12052 0.64703 1.00000
  Nd3 Nd 0.75554 0.23955 0.30507 1.00000
  Nd4 Nd 0.69050 0.35201 0.91825 1.00000
  Nd5 Nd 0.56624 0.64799 0.33849 1.00000
  Nd6 Nd 0.52651 0.87948 0.78796 1.00000
  Nd7 Nd 0.25513 0.35031 0.48108 1.00000
  Nd8 Nd 0.06551 0.76045 0.51599 1.00000
  Sm1 Sm 0.08131 0.38351 0.12335 1.00000
  Sm2 Sm 0.91443 0.87952 0.17279 1.00000
  Sm3 Sm 0.73984 0.61649 0.69780 1.00000
  Sm4 Sm 0.40933 0.00001 0.40934 1.00000
  Sm5 Sm 0.29327 0.12048 0.03491 1.00000
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