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TlPRhS3

Alexandria ALEX

Alex-ID: agm002233554 · Space group: P-1 (#2)

Basic Information

Formula
TlPRhS3
Alex-ID
agm002233554
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
269.65
ų
Cell a
6.2646
Å
Cell b
7.0834
Å
Cell c
7.1011
Å
α angle
100.38
°
β angle
102.21
°
γ angle
113.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlPRhS3
P
2.00 · 16.7%
Tl
2.00 · 16.7%
Rh
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2888
eV/atom
Formation energy
-0.5519
eV/atom
Corrected total energy
-61.6428
eV
Raw total energy
-57.6621
eV

Electronic Structure

Indirect band gap
0.0884
eV
Direct band gap
0.2422
eV
DOS at Fermi level
0.0108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_204_spg2

Decomposition

TlPS3 Rh3S8 Tl3PS4 PRhS

Computed at

2018-07-22 11:01:11

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: agm002233554).

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 agm002233554
data_agm002233554
_cell_length_a     6.26459
_cell_length_b     7.08344
_cell_length_c     7.10112
_cell_angle_alpha  100.38292
_cell_angle_beta   102.20860
_cell_angle_gamma  113.58229
_cell_volume       269.64588
_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
  P1 P 0.60533 0.05460 0.66592 1.00000
  P2 P 0.39467 0.94540 0.33408 1.00000
  Tl1 Tl 0.93106 0.28419 0.18444 1.00000
  Tl2 Tl 0.06894 0.71581 0.81556 1.00000
  Rh1 Rh 0.79786 0.84017 0.04222 1.00000
  Rh2 Rh 0.20214 0.15983 0.95778 1.00000
  S1 S 0.46897 0.71724 0.17156 1.00000
  S2 S 0.47457 0.23301 0.26625 1.00000
  S3 S 0.53103 0.28276 0.82844 1.00000
  S4 S 0.52543 0.76699 0.73375 1.00000
  S5 S 0.03098 0.79408 0.31910 1.00000
  S6 S 0.96902 0.20592 0.68090 1.00000
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