Navigation

HEAS Data Platform · Materials Science Database

Tl8RhO4

Alexandria ALEX

Alex-ID: agm097304902 · Space group: Pm (#6)

Basic Information

Formula
Tl8RhO4
Alex-ID
agm097304902
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
351.94
ų
Cell a
3.6673
Å
Cell b
11.0601
Å
Cell c
10.1686
Å
α angle
121.43
°
β angle
89.98
°
γ angle
89.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8RhO4
Tl
8.00 · 61.5%
Rh
1.00 · 7.7%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
-0.6192
eV/atom
Corrected total energy
-54.1645
eV
Raw total energy
-51.3554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2040_spg8

Decomposition

Tl2O Rh

Computed at

2025-06-17 22:00:34

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: agm097304902).

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 agm097304902
data_agm097304902
_cell_length_a     3.66727
_cell_length_b     11.06008
_cell_length_c     10.16859
_cell_angle_alpha  121.42660
_cell_angle_beta   89.97589
_cell_angle_gamma  89.83034
_cell_volume       351.93712
_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
  Tl1 Tl 0.42260 0.35238 0.40734 1.00000
  Tl2 Tl 0.42485 0.97123 0.58740 1.00000
  Tl3 Tl 0.92127 0.64541 0.31834 1.00000
  Tl4 Tl 0.42115 0.57490 0.97599 1.00000
  Tl5 Tl 0.42360 0.27387 0.95863 1.00000
  Tl6 Tl 0.92305 0.28637 0.65235 1.00000
  Tl7 Tl 0.42658 0.95196 0.25442 1.00000
  Tl8 Tl 0.41851 0.68558 0.66076 1.00000
  Rh1 Rh 0.42580 0.11703 0.10412 1.00000
  O1 O 0.92586 0.11055 0.09882 1.00000
  O2 O 0.92513 0.04047 0.46338 1.00000
  O3 O 0.92152 0.45734 0.05315 1.00000
  O4 O 0.92007 0.53293 0.46529 1.00000
Get direct link