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TlRh2S3

Alexandria ALEX

Alex-ID: agm002182452 · Space group: P-3m1 (#164)

Basic Information

Formula
TlRh2S3
Alex-ID
agm002182452
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
230.65
ų
Cell a
5.4372
Å
Cell b
6.9988
Å
Cell c
6.9988
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRh2S3
Tl
2.00 · 16.7%
Rh
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-0.6727
eV/atom
Corrected total energy
-66.9750
eV
Raw total energy
-62.9942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_26_spg164

Decomposition

Rh3S4 Tl2S Rh17S15

Computed at

2018-06-18 09:23:22

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: agm002182452).

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 agm002182452
data_agm002182452
_cell_length_a     5.43715
_cell_length_b     6.99883
_cell_length_c     6.99883
_cell_angle_alpha  60.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.64949
_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
  Tl1 Tl 0.37429 0.66667 0.66667 1.00000
  Tl2 Tl 0.62571 0.33333 0.33333 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.00000 0.50000 0.00000 1.00000
  S1 S 0.77286 0.82919 0.34162 1.00000
  S2 S 0.77286 0.34162 0.82919 1.00000
  S3 S 0.77286 0.82919 0.82919 1.00000
  S4 S 0.22714 0.17081 0.17081 1.00000
  S5 S 0.22714 0.17081 0.65838 1.00000
  S6 S 0.22714 0.65838 0.17081 1.00000
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