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Ce3Nd3TmS8

Alexandria ALEX

Alex-ID: agm047777435 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce3Nd3TmS8
Alex-ID
agm047777435
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
371.83
ų
Cell a
8.0779
Å
Cell b
8.0779
Å
Cell c
8.0779
Å
α angle
59.89
°
β angle
59.89
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Nd3TmS8
Ce
3.00 · 20.0%
Nd
3.00 · 20.0%
Tm
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-2.3995
eV/atom
Corrected total energy
-105.6017
eV
Raw total energy
-100.2941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4551
Total magnetisation
3.0919
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Nd4(TmS2)11 Nd2S3 Ce3NdS4 CeNd3S4

Computed at

2025-02-03 07:45:01

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: agm047777435).

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 agm047777435
data_agm047777435
_cell_length_a     8.07789
_cell_length_b     8.07789
_cell_length_c     8.07789
_cell_angle_alpha  59.89475
_cell_angle_beta   59.89475
_cell_angle_gamma  59.89475
_cell_volume       371.82603
_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
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  S1 S 0.74910 0.74910 0.74910 1.00000
  S2 S 0.25090 0.25090 0.25090 1.00000
  S3 S 0.25942 0.25942 0.73884 1.00000
  S4 S 0.74058 0.74058 0.26116 1.00000
  S5 S 0.73884 0.25942 0.25942 1.00000
  S6 S 0.26116 0.74058 0.74058 1.00000
  S7 S 0.25942 0.73884 0.25942 1.00000
  S8 S 0.74058 0.26116 0.74058 1.00000
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