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Sr2Tl6Rh

Alexandria ALEX

Alex-ID: agm005809983 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Tl6Rh
Alex-ID
agm005809983
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
259.84
ų
Cell a
7.4795
Å
Cell b
7.4795
Å
Cell c
7.4782
Å
α angle
54.79
°
β angle
54.79
°
γ angle
54.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tl6Rh
Sr
2.00 · 22.2%
Tl
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.1957
eV/atom
Corrected total energy
-26.6895
eV
Raw total energy
-26.6895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_322_spg12

Decomposition

SrTl5 SrTl2 SrTl2Rh

Computed at

2023-07-09 15:51:50.150322

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: agm005809983).

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 agm005809983
data_agm005809983
_cell_length_a     7.47948
_cell_length_b     7.47948
_cell_length_c     7.47818
_cell_angle_alpha  54.78644
_cell_angle_beta   54.78643
_cell_angle_gamma  54.75836
_cell_volume       259.83661
_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
  Sr1 Sr 0.22581 0.22581 0.22626 1.00000
  Sr2 Sr 0.77419 0.77419 0.77374 1.00000
  Tl1 Tl 0.22950 0.22950 0.73866 1.00000
  Tl2 Tl 0.22955 0.73984 0.22882 1.00000
  Tl3 Tl 0.77045 0.26016 0.77118 1.00000
  Tl4 Tl 0.73984 0.22955 0.22882 1.00000
  Tl5 Tl 0.26016 0.77045 0.77118 1.00000
  Tl6 Tl 0.77050 0.77050 0.26134 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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