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Li3TlRh3O8

Alexandria ALEX

Alex-ID: agm004683073 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3TlRh3O8
Alex-ID
agm004683073
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.16
ų
Cell a
6.3075
Å
Cell b
6.3080
Å
Cell c
6.0654
Å
α angle
121.32
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3TlRh3O8
Li
3.00 · 20.0%
Tl
1.00 · 6.7%
Rh
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1548
eV/atom
Formation energy
-1.3594
eV/atom
Corrected total energy
-90.2193
eV
Raw total energy
-84.6010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.8888
Total magnetisation
0.6916
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Tl4O3 Tl3RhO6 Li(RhO2)2 Li5Rh3O8

Computed at

2023-02-08 18:31:17.291113

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: agm004683073).

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 agm004683073
data_agm004683073
_cell_length_a     6.30749
_cell_length_b     6.30796
_cell_length_c     6.06537
_cell_angle_alpha  121.31966
_cell_angle_beta   90.00201
_cell_angle_gamma  119.99725
_cell_volume       167.16347
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  O1 O 0.25881 0.51764 0.27634 1.00000
  O2 O 0.74119 0.48236 0.72366 1.00000
  O3 O 0.74375 0.48752 0.27284 1.00000
  O4 O 0.25625 0.51248 0.72716 1.00000
  O5 O 0.74377 0.02919 0.27287 1.00000
  O6 O 0.25623 0.97081 0.72713 1.00000
  O7 O 0.28541 0.02919 0.27286 1.00000
  O8 O 0.71459 0.97081 0.72714 1.00000
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