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Tb2Ce3TmS6

Alexandria ALEX

Alex-ID: agm034183810 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ce3TmS6
Alex-ID
agm034183810
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.37
ų
Cell a
8.8988
Å
Cell b
8.8988
Å
Cell c
7.9654
Å
α angle
76.21
°
β angle
76.21
°
γ angle
25.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce3TmS6
Tb
2.00 · 16.7%
Ce
3.00 · 25.0%
Tm
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-2.3564
eV/atom
Corrected total energy
-84.5793
eV
Raw total energy
-80.5985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
16.8714
Total magnetisation
2.5346
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tb2CeS3 TbCe3S4 CeTm2S3

Computed at

2024-11-09 03:07:01.997975

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: agm034183810).

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 agm034183810
data_agm034183810
_cell_length_a     8.89884
_cell_length_b     8.89884
_cell_length_c     7.96535
_cell_angle_alpha  76.21472
_cell_angle_beta   76.21472
_cell_angle_gamma  25.60845
_cell_volume       264.36635
_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
  Tb1 Tb 0.16667 0.16667 0.16662 1.00000
  Tb2 Tb 0.83333 0.83333 0.83338 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.16761 0.16761 0.66654 1.00000
  Ce3 Ce 0.83239 0.83239 0.33346 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  S1 S 0.66206 0.66206 0.41273 1.00000
  S2 S 0.33113 0.33113 0.07774 1.00000
  S3 S 0.33794 0.33794 0.58727 1.00000
  S4 S 0.99832 0.99832 0.73865 1.00000
  S5 S 0.00168 0.00168 0.26135 1.00000
  S6 S 0.66887 0.66887 0.92226 1.00000
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