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TlRhSe2

Alexandria ALEX

Alex-ID: agm003144166 · Space group: I4/mcm (#140)

Basic Information

Formula
TlRhSe2
Alex-ID
agm003144166
Elements
3
Sites
8
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
199.18
ų
Cell a
8.2259
Å
Cell b
8.2259
Å
Cell c
6.5190
Å
α angle
50.88
°
β angle
50.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRhSe2
Tl
2.00 · 25.0%
Rh
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2165
eV/atom
Formation energy
-0.1895
eV/atom
Corrected total energy
-34.9142
eV
Raw total energy
-34.9142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.4647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1259_spg140

Decomposition

TlRhSe2

Computed at

2015-10-07 06:05:38

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: agm003144166).

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 agm003144166
data_agm003144166
_cell_length_a     8.22592
_cell_length_b     8.22592
_cell_length_c     6.51899
_cell_angle_alpha  50.88197
_cell_angle_beta   50.88197
_cell_angle_gamma  90.00000
_cell_volume       199.17599
_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 0.75000 0.75000 0.50000 1.00000
  Tl2 Tl 0.25000 0.25000 0.50000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.83411 0.33411 0.00000 1.00000
  Se2 Se 0.16589 0.66589 0.00000 1.00000
  Se3 Se 0.33411 0.16589 0.00000 1.00000
  Se4 Se 0.66589 0.83411 0.00000 1.00000
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