Navigation

HEAS Data Platform · Materials Science Database

CeNd4Sm3

Alexandria ALEX

Alex-ID: agm017185735 · Space group: C2/m (#12)

Basic Information

Formula
CeNd4Sm3
Alex-ID
agm017185735
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.47
ų
Cell a
12.3492
Å
Cell b
12.3492
Å
Cell c
6.3650
Å
α angle
75.07
°
β angle
104.93
°
γ angle
162.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd4Sm3
Ce
1.00 · 12.5%
Nd
4.00 · 50.0%
Sm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
0.0386
eV/atom
Corrected total energy
-38.8851
eV
Raw total energy
-38.8851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
12.6702
Total magnetisation
1.0406
μB

Additional Information

Prototype ID

AB3C4_1215_spg10

Decomposition

Nd3Sm5 Ce Nd

Computed at

2025-07-01 19:15:43

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: agm017185735).

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 agm017185735
data_agm017185735
_cell_length_a     12.34919
_cell_length_b     12.34919
_cell_length_c     6.36496
_cell_angle_alpha  75.07493
_cell_angle_beta   104.92507
_cell_angle_gamma  162.97001
_cell_volume       274.47367
_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 0.50000 1.00000
  Nd1 Nd 0.37568 0.62432 0.04359 1.00000
  Nd2 Nd 0.62432 0.37568 0.95641 1.00000
  Nd3 Nd 0.12405 0.87595 0.45931 1.00000
  Nd4 Nd 0.87595 0.12405 0.54069 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.75061 0.24939 0.75179 1.00000
  Sm3 Sm 0.24939 0.75061 0.24821 1.00000
Get direct link