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CeNd5Sm2

Alexandria ALEX

Alex-ID: agm069309045 · Space group: I4/mmm (#139)

Basic Information

Formula
CeNd5Sm2
Alex-ID
agm069309045
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
275.55
ų
Cell a
7.3093
Å
Cell b
7.3093
Å
Cell c
7.3093
Å
α angle
120.14
°
β angle
120.14
°
γ angle
89.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd5Sm2
Ce
1.00 · 12.5%
Nd
5.00 · 62.5%
Sm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
0.0528
eV/atom
Corrected total energy
-38.8206
eV
Raw total energy
-38.8206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
15.9931
Total magnetisation
1.0076
μB

Additional Information

Prototype ID

AB2C5_1286_spg42

Decomposition

Nd3Sm5 Ce Nd

Computed at

2025-07-01 19:00:28

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: agm069309045).

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 agm069309045
data_agm069309045
_cell_length_a     7.30927
_cell_length_b     7.30927
_cell_length_c     7.30927
_cell_angle_alpha  120.13613
_cell_angle_beta   120.13613
_cell_angle_gamma  89.76438
_cell_volume       275.55477
_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 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
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