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Tm(RhO2)4

Alexandria ALEX

Alex-ID: agm003670652 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tm(RhO2)4
Alex-ID
agm003670652
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.16
ų
Cell a
6.2351
Å
Cell b
6.2351
Å
Cell c
6.1326
Å
α angle
59.45
°
β angle
59.45
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(RhO2)4
Tm
1.00 · 7.7%
Rh
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-1.6205
eV/atom
Corrected total energy
-94.6089
eV
Raw total energy
-88.9906
eV

Electronic Structure

Indirect band gap
0.0824
eV
Direct band gap
0.1948
eV
DOS at Fermi level
5.4084
Total magnetisation
0.6948
μB

Additional Information

Prototype ID

AB4C8_0_spg166

Decomposition

Tm2Rh2O7 RhO2 Rh

Computed at

2022-04-21 07:44:30.371867

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: agm003670652).

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 agm003670652
data_agm003670652
_cell_length_a     6.23514
_cell_length_b     6.23514
_cell_length_c     6.13259
_cell_angle_alpha  59.44524
_cell_angle_beta   59.44524
_cell_angle_gamma  60.00000
_cell_volume       167.15861
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Rh4 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.73370 0.23837 0.78955 1.00000
  O2 O 0.76163 0.26630 0.21045 1.00000
  O3 O 0.26630 0.76163 0.21045 1.00000
  O4 O 0.76163 0.76163 0.21045 1.00000
  O5 O 0.72797 0.72797 0.81610 1.00000
  O6 O 0.27203 0.27203 0.18390 1.00000
  O7 O 0.23837 0.23837 0.78955 1.00000
  O8 O 0.23837 0.73370 0.78955 1.00000
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