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CsTl5Rh3

Alexandria ALEX

Alex-ID: agm072821795 · Space group: P6/mmm (#191)

Basic Information

Formula
CsTl5Rh3
Alex-ID
agm072821795
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
266.73
ų
Cell a
5.6181
Å
Cell b
5.6181
Å
Cell c
9.7583
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl5Rh3
Cs
1.00 · 11.1%
Tl
5.00 · 55.6%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.0372
eV/atom
Corrected total energy
-35.0767
eV
Raw total energy
-35.0767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8797
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

CsTl9Rh2 CsTl3 Rh

Computed at

2024-09-25 22:43:25.295941

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: agm072821795).

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 agm072821795
data_agm072821795
_cell_length_a     5.61805
_cell_length_b     5.61805
_cell_length_c     9.75835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       266.73406
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.66667 0.33333 0.74138 1.00000
  Tl3 Tl 0.33333 0.66667 0.25862 1.00000
  Tl4 Tl 0.33333 0.66667 0.74138 1.00000
  Tl5 Tl 0.66667 0.33333 0.25862 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
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