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Cs3Tl7Rh2

Alexandria ALEX

Alex-ID: agm027174331 · Space group: R-3m (#166)

Basic Information

Formula
Cs3Tl7Rh2
Alex-ID
agm027174331
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
427.59
ų
Cell a
9.7781
Å
Cell b
9.7781
Å
Cell c
9.7781
Å
α angle
45.14
°
β angle
45.14
°
γ angle
45.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tl7Rh2
Cs
3.00 · 25.0%
Tl
7.00 · 58.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.0263
eV/atom
Corrected total energy
-34.1513
eV
Raw total energy
-34.1513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

CsTl2 CsTl3 Rh

Computed at

2025-05-17 10:32:58

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: agm027174331).

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 agm027174331
data_agm027174331
_cell_length_a     9.77806
_cell_length_b     9.77806
_cell_length_c     9.77806
_cell_angle_alpha  45.13543
_cell_angle_beta   45.13543
_cell_angle_gamma  45.13543
_cell_volume       427.59104
_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
  Cs2 Cs 0.15376 0.15376 0.15376 1.00000
  Cs3 Cs 0.84624 0.84624 0.84624 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.10039 0.54519 0.54519 1.00000
  Tl3 Tl 0.54519 0.54519 0.10039 1.00000
  Tl4 Tl 0.54519 0.10039 0.54519 1.00000
  Tl5 Tl 0.89961 0.45481 0.45481 1.00000
  Tl6 Tl 0.45481 0.89961 0.45481 1.00000
  Tl7 Tl 0.45481 0.45481 0.89961 1.00000
  Rh1 Rh 0.31643 0.31643 0.31643 1.00000
  Rh2 Rh 0.68357 0.68357 0.68357 1.00000
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