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Tb3TlS2

Alexandria ALEX

Alex-ID: agm005804174 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3TlS2
Alex-ID
agm005804174
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
309.87
ų
Cell a
3.8842
Å
Cell b
7.4408
Å
Cell c
11.1067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3TlS2
Tb
6.00 · 50.0%
Tl
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2116
eV/atom
Formation energy
-1.4703
eV/atom
Corrected total energy
-66.6802
eV
Raw total energy
-64.0264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.5274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1620_spg63

Decomposition

Tb2TlS TbS

Computed at

2023-08-25 03:31:24.497257

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: agm005804174).

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 agm005804174
data_agm005804174
_cell_length_a     3.88421
_cell_length_b     7.44077
_cell_length_c     11.10674
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  105.12991
_cell_volume       309.87432
_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 0.64040 0.28080 0.02468 1.00000
  Tb2 Tb 0.03645 0.07290 0.75000 1.00000
  Tb3 Tb 0.64040 0.28080 0.47532 1.00000
  Tb4 Tb 0.96355 0.92710 0.25000 1.00000
  Tb5 Tb 0.35960 0.71920 0.97532 1.00000
  Tb6 Tb 0.35960 0.71920 0.52468 1.00000
  Tl1 Tl 0.27819 0.55637 0.25000 1.00000
  Tl2 Tl 0.72181 0.44363 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.59263 0.18526 0.25000 1.00000
  S4 S 0.40737 0.81474 0.75000 1.00000
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