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Ce4Nd3SmS8

Alexandria ALEX

Alex-ID: agm004729863 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Nd3SmS8
Alex-ID
agm004729863
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
373.30
ų
Cell a
8.0828
Å
Cell b
8.0815
Å
Cell c
8.0828
Å
α angle
120.01
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Nd3SmS8
Ce
4.00 · 25.0%
Nd
3.00 · 18.8%
Sm
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-2.3696
eV/atom
Corrected total energy
-113.7089
eV
Raw total energy
-108.4012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.8787
Total magnetisation
2.9882
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeNd3S4 Ce3SmS4

Computed at

2023-02-05 12:12:35.341988

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: agm004729863).

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 agm004729863
data_agm004729863
_cell_length_a     8.08279
_cell_length_b     8.08148
_cell_length_c     8.08276
_cell_angle_alpha  120.00579
_cell_angle_beta   120.00014
_cell_angle_gamma  90.00015
_cell_volume       373.29960
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  S1 S 0.24923 0.75141 0.00218 1.00000
  S2 S 0.24923 0.75141 0.49845 1.00000
  S3 S 0.24891 0.24672 0.49781 1.00000
  S4 S 0.75295 0.75141 0.00218 1.00000
  S5 S 0.24705 0.24859 0.99782 1.00000
  S6 S 0.75109 0.75328 0.50219 1.00000
  S7 S 0.75077 0.24859 0.50155 1.00000
  S8 S 0.75077 0.24859 0.99782 1.00000
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