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TlRhSe2

Alexandria ALEX

Alex-ID: agm003144174 · Space group: C2/c (#15)

Basic Information

Formula
TlRhSe2
Alex-ID
agm003144174
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
213.53
ų
Cell a
7.4725
Å
Cell b
6.7101
Å
Cell c
6.7101
Å
α angle
70.95
°
β angle
115.47
°
γ angle
64.53
°

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
0.1390
eV/atom
Formation energy
-0.2670
eV/atom
Corrected total energy
-35.5340
eV
Raw total energy
-35.5340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1100
eV
DOS at Fermi level
1.2407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_512_spg1

Decomposition

TlRhSe2

Computed at

2015-10-07 12:24:41

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: agm003144174).

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 agm003144174
data_agm003144174
_cell_length_a     7.47246
_cell_length_b     6.71014
_cell_length_c     6.71014
_cell_angle_alpha  70.95094
_cell_angle_beta   115.47313
_cell_angle_gamma  64.52687
_cell_volume       213.53184
_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 0.87423 0.37423 1.00000
  Tl2 Tl 0.25000 0.12577 0.62577 1.00000
  Rh1 Rh 0.75000 0.24582 0.74582 1.00000
  Rh2 Rh 0.25000 0.75418 0.25418 1.00000
  Se1 Se 0.10735 0.21910 0.03461 1.00000
  Se2 Se 0.39265 0.53461 0.71910 1.00000
  Se3 Se 0.89265 0.78090 0.96539 1.00000
  Se4 Se 0.60735 0.46539 0.28090 1.00000
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