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CeDy(TmS3)2

Alexandria ALEX

Alex-ID: agm004960486 · Space group: R3 (#146)

Basic Information

Formula
CeDy(TmS3)2
Alex-ID
agm004960486
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
256.21
ų
Cell a
6.9399
Å
Cell b
6.9398
Å
Cell c
7.3340
Å
α angle
61.76
°
β angle
61.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy(TmS3)2
Ce
1.00 · 10.0%
Dy
1.00 · 10.0%
Tm
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-2.4203
eV/atom
Corrected total energy
-68.4481
eV
Raw total energy
-64.4673
eV

Electronic Structure

Indirect band gap
0.1635
eV
Direct band gap
0.1721
eV
DOS at Fermi level
4.9699
Total magnetisation
1.0042
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ce(TmS2)3 Ce2S3 Dy2S3

Computed at

2022-08-02 21:27:18.220300

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: agm004960486).

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 agm004960486
data_agm004960486
_cell_length_a     6.93986
_cell_length_b     6.93982
_cell_length_c     7.33402
_cell_angle_alpha  61.76285
_cell_angle_beta   61.76262
_cell_angle_gamma  59.99997
_cell_volume       256.21067
_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 0.80946 0.80946 0.57162 1.00000
  Dy1 Dy 0.31492 0.31492 0.05525 1.00000
  Tm1 Tm 0.51668 0.51668 0.44998 1.00000
  Tm2 Tm 0.01343 0.01343 0.95970 1.00000
  S1 S 0.61951 0.22674 0.24568 1.00000
  S2 S 0.22673 0.90807 0.24569 1.00000
  S3 S 0.90807 0.61951 0.24568 1.00000
  S4 S 0.39037 0.72498 0.74721 1.00000
  S5 S 0.72497 0.13745 0.74720 1.00000
  S6 S 0.13745 0.39037 0.74720 1.00000
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