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TlPRhSe3

Alexandria ALEX

Alex-ID: agm002179028 · Space group: P-1 (#2)

Basic Information

Formula
TlPRhSe3
Alex-ID
agm002179028
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
295.14
ų
Cell a
7.0532
Å
Cell b
6.4692
Å
Cell c
8.2897
Å
α angle
101.98
°
β angle
110.79
°
γ angle
113.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlPRhSe3
P
2.00 · 16.7%
Tl
2.00 · 16.7%
Rh
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2883
eV/atom
Formation energy
-0.1569
eV/atom
Corrected total energy
-53.0820
eV
Raw total energy
-53.0820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0901
eV
DOS at Fermi level
0.4599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_203_spg12

Decomposition

Rh3Se8 Tl3PSe4 PRhSe Se

Computed at

2018-06-17 09:08:31

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: agm002179028).

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 agm002179028
data_agm002179028
_cell_length_a     7.05320
_cell_length_b     6.46922
_cell_length_c     8.28966
_cell_angle_alpha  101.98205
_cell_angle_beta   110.79246
_cell_angle_gamma  113.78001
_cell_volume       295.14424
_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 0.60232 0.06483 0.65715 1.00000
  P2 P 0.39768 0.93517 0.34285 1.00000
  Tl1 Tl 0.91245 0.26097 0.15256 1.00000
  Tl2 Tl 0.08755 0.73903 0.84744 1.00000
  Rh1 Rh 0.77728 0.76237 0.98807 1.00000
  Rh2 Rh 0.22272 0.23763 0.01193 1.00000
  Se1 Se 0.48114 0.69400 0.13724 1.00000
  Se2 Se 0.53002 0.29743 0.31247 1.00000
  Se3 Se 0.51886 0.30600 0.86276 1.00000
  Se4 Se 0.46998 0.70257 0.68753 1.00000
  Se5 Se 0.01970 0.77843 0.29516 1.00000
  Se6 Se 0.98030 0.22157 0.70484 1.00000
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