Navigation

HEAS Data Platform · Materials Science Database

TbCe2S3

Alexandria ALEX

Alex-ID: agm021069769 · Space group: C2/m (#12)

Basic Information

Formula
TbCe2S3
Alex-ID
agm021069769
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.77
ų
Cell a
6.9062
Å
Cell b
6.9062
Å
Cell c
6.9287
Å
α angle
80.43
°
β angle
99.57
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2S3
Tb
2.00 · 16.7%
Ce
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-2.3707
eV/atom
Corrected total energy
-86.2127
eV
Raw total energy
-82.2319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
19.9427
Total magnetisation
2.8908
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Tb2CeS3 TbCe3S4

Computed at

2025-01-07 02:17:06

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: agm021069769).

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 agm021069769
data_agm021069769
_cell_length_a     6.90620
_cell_length_b     6.90620
_cell_length_c     6.92872
_cell_angle_alpha  80.43026
_cell_angle_beta   99.56974
_cell_angle_gamma  59.95500
_cell_volume       269.76666
_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 0.66695 0.66695 0.00000 1.00000
  Tb2 Tb 0.33305 0.33305 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.83482 0.83482 0.50000 1.00000
  Ce4 Ce 0.16518 0.16518 0.50000 1.00000
  S1 S 0.74225 0.25775 0.24189 1.00000
  S2 S 0.25775 0.74225 0.75811 1.00000
  S3 S 0.08141 0.58039 0.24407 1.00000
  S4 S 0.41961 0.91859 0.24407 1.00000
  S5 S 0.58039 0.08141 0.75593 1.00000
  S6 S 0.91859 0.41961 0.75593 1.00000
Get direct link