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TeH2RhO5

Alexandria ALEX

Alex-ID: agm007143033 · Space group: C2/c (#15)

Basic Information

Formula
TeH2RhO5
Alex-ID
agm007143033
Elements
4
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
240.05
ų
Cell a
5.7183
Å
Cell b
5.7183
Å
Cell c
7.3992
Å
α angle
84.92
°
β angle
84.92
°
γ angle
89.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeH2RhO5
Te
2.00 · 11.1%
H
4.00 · 22.2%
Rh
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2633
eV/atom
Formation energy
-1.1048
eV/atom
Corrected total energy
-103.4145
eV
Raw total energy
-96.3916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
6.3754
Total magnetisation
4.3755
μB

Additional Information

Prototype ID

ABC2D5_814_spg15

Decomposition

TeO2 H2O RhO2

Computed at

2024-07-09 15:52:05.610794

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: agm007143033).

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 agm007143033
data_agm007143033
_cell_length_a     5.71832
_cell_length_b     5.71832
_cell_length_c     7.39923
_cell_angle_alpha  84.91855
_cell_angle_beta   84.91855
_cell_angle_gamma  89.31171
_cell_volume       240.04892
_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
  Te1 Te 0.49942 0.50058 0.25000 1.00000
  Te2 Te 0.50058 0.49942 0.75000 1.00000
  H1 H 0.02575 0.13369 0.80347 1.00000
  H2 H 0.86631 0.97425 0.69653 1.00000
  H3 H 0.97425 0.86631 0.19653 1.00000
  H4 H 0.13369 0.02575 0.30347 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
  O1 O 0.12826 0.87174 0.25000 1.00000
  O2 O 0.87174 0.12826 0.75000 1.00000
  O3 O 0.69573 0.36452 0.43328 1.00000
  O4 O 0.63548 0.30427 0.06672 1.00000
  O5 O 0.30427 0.63548 0.56672 1.00000
  O6 O 0.36452 0.69573 0.93328 1.00000
  O7 O 0.68676 0.80689 0.15687 1.00000
  O8 O 0.19311 0.31324 0.34313 1.00000
  O9 O 0.31324 0.19311 0.84313 1.00000
  O10 O 0.80689 0.68676 0.65687 1.00000
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