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Ce2Y3TmS6

Alexandria ALEX

Alex-ID: agm034613027 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Y3TmS6
Alex-ID
agm034613027
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.95
ų
Cell a
8.8337
Å
Cell b
8.8337
Å
Cell c
7.9058
Å
α angle
76.63
°
β angle
103.37
°
γ angle
154.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Y3TmS6
Ce
2.00 · 16.7%
Y
3.00 · 25.0%
Tm
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-2.3412
eV/atom
Corrected total energy
-88.5879
eV
Raw total energy
-84.6071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
12.3523
Total magnetisation
1.5505
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeTm2S3 CeY2S3

Computed at

2024-12-04 15:38:05

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: agm034613027).

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 agm034613027
data_agm034613027
_cell_length_a     8.83366
_cell_length_b     8.83366
_cell_length_c     7.90580
_cell_angle_alpha  76.63498
_cell_angle_beta   103.36502
_cell_angle_gamma  154.29545
_cell_volume       259.94666
_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 0.83158 0.16842 0.66399 1.00000
  Ce2 Ce 0.16842 0.83158 0.33601 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.16736 0.83264 0.83221 1.00000
  Y3 Y 0.83264 0.16736 0.16779 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33844 0.66156 0.41190 1.00000
  S2 S 0.66595 0.33405 0.07629 1.00000
  S3 S 0.66156 0.33844 0.58810 1.00000
  S4 S 0.99828 0.00172 0.25376 1.00000
  S5 S 0.00172 0.99828 0.74624 1.00000
  S6 S 0.33405 0.66595 0.92371 1.00000
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