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CsTl3Rh

Alexandria ALEX

Alex-ID: agm003136229 · Space group: R-3 (#148)

Basic Information

Formula
CsTl3Rh
Alex-ID
agm003136229
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
337.21
ų
Cell a
9.5445
Å
Cell b
9.5445
Å
Cell c
9.5445
Å
α angle
40.95
°
β angle
40.95
°
γ angle
40.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl3Rh
Cs
2.00 · 20.0%
Tl
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1893
eV/atom
Formation energy
0.1143
eV/atom
Corrected total energy
-29.4705
eV
Raw total energy
-29.4705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0614
eV
DOS at Fermi level
6.9345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_85_spg148

Decomposition

CsTl3 Rh

Computed at

2016-03-12 10:34:42

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: agm003136229).

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 agm003136229
data_agm003136229
_cell_length_a     9.54454
_cell_length_b     9.54454
_cell_length_c     9.54454
_cell_angle_alpha  40.95454
_cell_angle_beta   40.95454
_cell_angle_gamma  40.95454
_cell_volume       337.20984
_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 0.31718 0.31718 0.31718 1.00000
  Cs2 Cs 0.68282 0.68282 0.68282 1.00000
  Tl1 Tl 0.36991 0.19954 0.78129 1.00000
  Tl2 Tl 0.19954 0.78129 0.36991 1.00000
  Tl3 Tl 0.21871 0.63009 0.80046 1.00000
  Tl4 Tl 0.80046 0.21871 0.63009 1.00000
  Tl5 Tl 0.63009 0.80046 0.21871 1.00000
  Tl6 Tl 0.78129 0.36991 0.19954 1.00000
  Rh1 Rh 0.04779 0.04779 0.04779 1.00000
  Rh2 Rh 0.95221 0.95221 0.95221 1.00000
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