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RbTl2Rh3F12

Alexandria ALEX

Alex-ID: agm004497403 · Space group: R-3m (#166)

Basic Information

Formula
RbTl2Rh3F12
Alex-ID
agm004497403
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
312.51
ų
Cell a
7.7300
Å
Cell b
7.7300
Å
Cell c
7.7300
Å
α angle
58.12
°
β angle
58.12
°
γ angle
58.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl2Rh3F12
Rb
1.00 · 5.6%
Tl
2.00 · 11.1%
Rh
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0789
eV/atom
Corrected total energy
-82.2219
eV
Raw total energy
-82.2219
eV

Electronic Structure

Indirect band gap
0.8001
eV
Direct band gap
0.8030
eV
DOS at Fermi level
-0.3959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_120_spg166

Decomposition

RbTl2Rh3F12

Computed at

2022-06-20 02:02:08.802499

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: agm004497403).

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 agm004497403
data_agm004497403
_cell_length_a     7.72995
_cell_length_b     7.72995
_cell_length_c     7.72995
_cell_angle_alpha  58.11882
_cell_angle_beta   58.11882
_cell_angle_gamma  58.11882
_cell_volume       312.51478
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.63646 0.63646 0.63646 1.00000
  Tl2 Tl 0.36354 0.36354 0.36354 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  F1 F 0.27709 0.27709 0.87949 1.00000
  F2 F 0.86923 0.86923 0.45415 1.00000
  F3 F 0.45415 0.86923 0.86923 1.00000
  F4 F 0.87949 0.27709 0.27709 1.00000
  F5 F 0.86923 0.45415 0.86923 1.00000
  F6 F 0.27709 0.87949 0.27709 1.00000
  F7 F 0.72291 0.72291 0.12051 1.00000
  F8 F 0.13077 0.13077 0.54585 1.00000
  F9 F 0.54585 0.13077 0.13077 1.00000
  F10 F 0.12051 0.72291 0.72291 1.00000
  F11 F 0.13077 0.54585 0.13077 1.00000
  F12 F 0.72291 0.12051 0.72291 1.00000
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