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TlRhO2

Alexandria ALEX

Alex-ID: agm005602428 · Space group: P2_1 (#4)

Basic Information

Formula
TlRhO2
Alex-ID
agm005602428
Elements
3
Sites
8
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
141.68
ų
Cell a
3.2237
Å
Cell b
5.3772
Å
Cell c
8.1766
Å
α angle
91.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRhO2
Tl
2.00 · 25.0%
Rh
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.9902
eV/atom
Corrected total energy
-47.1895
eV
Raw total energy
-44.3804
eV

Electronic Structure

Indirect band gap
0.2665
eV
Direct band gap
0.6600
eV
DOS at Fermi level
1.6898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2240_spg11

Decomposition

Tl(RhO2)3 Tl2O Rh

Computed at

2023-07-13 05:57:31.094480

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: agm005602428).

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 agm005602428
data_agm005602428
_cell_length_a     3.22370
_cell_length_b     5.37716
_cell_length_c     8.17657
_cell_angle_alpha  91.55856
_cell_angle_beta   90.00082
_cell_angle_gamma  90.00002
_cell_volume       141.68284
_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 0.75686 0.34468 0.96724 1.00000
  Tl2 Tl 0.25682 0.86297 0.26452 1.00000
  Rh1 Rh 0.77595 0.35098 0.60822 1.00000
  Rh2 Rh 0.27595 0.85662 0.62354 1.00000
  O1 O 0.27571 0.51538 0.73739 1.00000
  O2 O 0.77592 0.02597 0.74087 1.00000
  O3 O 0.77570 0.69222 0.49437 1.00000
  O4 O 0.27591 0.18162 0.49090 1.00000
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