Navigation

HEAS Data Platform · Materials Science Database

Cs3Tb(YS3)2

Alexandria ALEX

Alex-ID: agm034759749 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Tb(YS3)2
Alex-ID
agm034759749
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.16
ų
Cell a
10.2284
Å
Cell b
10.2284
Å
Cell c
9.3645
Å
α angle
67.39
°
β angle
67.39
°
γ angle
23.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tb(YS3)2
Cs
3.00 · 25.0%
Tb
1.00 · 8.3%
Y
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-2.1675
eV/atom
Corrected total energy
-70.9030
eV
Raw total energy
-66.9222
eV

Electronic Structure

Indirect band gap
2.1503
eV
Direct band gap
2.3098
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CsTbS2 CsYS2

Computed at

2024-10-16 02:10:38.071460

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: agm034759749).

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 agm034759749
data_agm034759749
_cell_length_a     10.22837
_cell_length_b     10.22837
_cell_length_c     9.36449
_cell_angle_alpha  67.39446
_cell_angle_beta   67.39446
_cell_angle_gamma  23.21161
_cell_volume       355.15995
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.16662 0.16662 0.16690 1.00000
  Cs3 Cs 0.83338 0.83338 0.83310 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.16684 0.16684 0.66649 1.00000
  Y2 Y 0.83316 0.83316 0.33351 1.00000
  S1 S 0.65182 0.65182 0.87850 1.00000
  S2 S 0.31818 0.31818 0.54539 1.00000
  S3 S 0.34818 0.34818 0.12150 1.00000
  S4 S 0.98466 0.98466 0.21283 1.00000
  S5 S 0.01534 0.01534 0.78717 1.00000
  S6 S 0.68182 0.68182 0.45461 1.00000
Get direct link