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TlRhSeO5

Alexandria ALEX

Alex-ID: agm005064652 · Space group: C2/c (#15)

Basic Information

Formula
TlRhSeO5
Alex-ID
agm005064652
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
287.30
ų
Cell a
7.6416
Å
Cell b
7.6416
Å
Cell c
7.7249
Å
α angle
109.60
°
β angle
109.60
°
γ angle
120.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRhSeO5
Tl
2.00 · 12.5%
Rh
2.00 · 12.5%
Se
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2361
eV/atom
Formation energy
-0.9806
eV/atom
Corrected total energy
-91.6882
eV
Raw total energy
-84.6653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
6.0442
Total magnetisation
1.6964
μB

Additional Information

Prototype ID

ABCD5_250_spg15

Decomposition

Tl2(SeO3)3 Tl2Se2O5 Tl2SeO4 RhO2

Computed at

2022-07-13 05:23:31.810015

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: agm005064652).

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 agm005064652
data_agm005064652
_cell_length_a     7.64155
_cell_length_b     7.64155
_cell_length_c     7.72488
_cell_angle_alpha  109.60047
_cell_angle_beta   109.60047
_cell_angle_gamma  120.36357
_cell_volume       287.29715
_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 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.23517 0.76483 0.25000 1.00000
  Rh2 Rh 0.76483 0.23517 0.75000 1.00000
  Se1 Se 0.70176 0.29824 0.25000 1.00000
  Se2 Se 0.29824 0.70176 0.75000 1.00000
  O1 O 0.09286 0.90714 0.25000 1.00000
  O2 O 0.90714 0.09286 0.75000 1.00000
  O3 O 0.91935 0.40708 0.09048 1.00000
  O4 O 0.08065 0.59292 0.90952 1.00000
  O5 O 0.59292 0.08065 0.40952 1.00000
  O6 O 0.40708 0.91935 0.59048 1.00000
  O7 O 0.84018 0.59148 0.46596 1.00000
  O8 O 0.15982 0.40852 0.53404 1.00000
  O9 O 0.40852 0.15982 0.03404 1.00000
  O10 O 0.59148 0.84018 0.96596 1.00000
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