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CeNd3Sm4

Alexandria ALEX

Alex-ID: agm017190883 · Space group: C2/m (#12)

Basic Information

Formula
CeNd3Sm4
Alex-ID
agm017190883
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.39
ų
Cell a
12.3019
Å
Cell b
12.3019
Å
Cell c
6.3538
Å
α angle
75.11
°
β angle
104.89
°
γ angle
162.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd3Sm4
Ce
1.00 · 12.5%
Nd
3.00 · 37.5%
Sm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
0.0334
eV/atom
Corrected total energy
-38.8781
eV
Raw total energy
-38.8781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
12.5449
Total magnetisation
0.9933
μB

Additional Information

Prototype ID

AB3C4_439_spg12

Decomposition

Nd3Sm5 Ce Nd

Computed at

2025-03-18 10:43:25

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: agm017190883).

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 agm017190883
data_agm017190883
_cell_length_a     12.30188
_cell_length_b     12.30188
_cell_length_c     6.35383
_cell_angle_alpha  75.11236
_cell_angle_beta   104.88764
_cell_angle_gamma  162.94112
_cell_volume       272.39371
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.62414 0.37586 0.95997 1.00000
  Nd3 Nd 0.37586 0.62414 0.04003 1.00000
  Sm1 Sm 0.87532 0.12468 0.54370 1.00000
  Sm2 Sm 0.12468 0.87532 0.45630 1.00000
  Sm3 Sm 0.74909 0.25091 0.74739 1.00000
  Sm4 Sm 0.25091 0.74909 0.25261 1.00000
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