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CeNd2Sm3

Alexandria ALEX

Alex-ID: agm017789196 · Space group: C2/m (#12)

Basic Information

Formula
CeNd2Sm3
Alex-ID
agm017789196
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.99
ų
Cell a
9.5933
Å
Cell b
9.5933
Å
Cell c
10.2783
Å
α angle
57.72
°
β angle
122.28
°
γ angle
148.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2Sm3
Ce
2.00 · 16.7%
Nd
4.00 · 33.3%
Sm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
0.0630
eV/atom
Corrected total energy
-58.5429
eV
Raw total energy
-58.5429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
25.6678
Total magnetisation
2.3291
μB

Additional Information

Prototype ID

AB2C3_4742_spg15

Decomposition

Nd3Sm5 Ce Nd

Computed at

2025-04-13 14:33:24

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: agm017789196).

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 agm017789196
data_agm017789196
_cell_length_a     9.59328
_cell_length_b     9.59328
_cell_length_c     10.27825
_cell_angle_alpha  57.72450
_cell_angle_beta   122.27550
_cell_angle_gamma  148.96009
_cell_volume       405.99469
_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 0.58123 0.41877 0.46000 1.00000
  Ce2 Ce 0.41877 0.58123 0.54000 1.00000
  Nd1 Nd 0.08352 0.91648 0.21312 1.00000
  Nd2 Nd 0.91648 0.08352 0.78688 1.00000
  Nd3 Nd 0.25183 0.74817 0.12909 1.00000
  Nd4 Nd 0.74817 0.25183 0.87091 1.00000
  Sm1 Sm 0.91849 0.08151 0.29712 1.00000
  Sm2 Sm 0.08151 0.91849 0.70288 1.00000
  Sm3 Sm 0.41792 0.58208 0.04539 1.00000
  Sm4 Sm 0.58208 0.41792 0.95461 1.00000
  Sm5 Sm 0.24907 0.75093 0.62202 1.00000
  Sm6 Sm 0.75093 0.24907 0.37798 1.00000
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