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Tb3Ce(RhO3)4

Alexandria ALEX

Alex-ID: agm011676211 · Space group: Pm (#6)

Basic Information

Formula
Tb3Ce(RhO3)4
Alex-ID
agm011676211
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
239.84
ų
Cell a
7.6260
Å
Cell b
5.3267
Å
Cell c
5.9043
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce(RhO3)4
Tb
3.00 · 15.0%
Ce
1.00 · 5.0%
Rh
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-2.5714
eV/atom
Corrected total energy
-160.1636
eV
Raw total energy
-151.7361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
7.3914
Total magnetisation
1.0117
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

Tb2Rh2O7 CeO2 TbRhO3 Rh

Computed at

2024-04-23 01:32:14.301101

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: agm011676211).

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 agm011676211
data_agm011676211
_cell_length_a     7.62596
_cell_length_b     5.32670
_cell_length_c     5.90431
_cell_angle_alpha  89.99219
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.84046
_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
  Tb1 Tb 0.50000 0.96835 0.91306 1.00000
  Tb2 Tb 0.00000 0.46710 0.58797 1.00000
  Tb3 Tb 0.00000 0.03087 0.08544 1.00000
  Ce1 Ce 0.50000 0.53063 0.41230 1.00000
  Rh1 Rh 0.24925 0.99934 0.49989 1.00000
  Rh2 Rh 0.75022 0.50057 0.00160 1.00000
  Rh3 Rh 0.75075 0.99934 0.49989 1.00000
  Rh4 Rh 0.24978 0.50057 0.00160 1.00000
  O1 O 0.18831 0.17652 0.81021 1.00000
  O2 O 0.81262 0.32399 0.31120 1.00000
  O3 O 0.69031 0.82850 0.18757 1.00000
  O4 O 0.31109 0.67609 0.69222 1.00000
  O5 O 0.30969 0.82850 0.18757 1.00000
  O6 O 0.68891 0.67609 0.69222 1.00000
  O7 O 0.81169 0.17652 0.81021 1.00000
  O8 O 0.18738 0.32399 0.31120 1.00000
  O9 O 0.50000 0.36164 0.04958 1.00000
  O10 O 0.50000 0.13323 0.55266 1.00000
  O11 O 0.00000 0.63606 0.94719 1.00000
  O12 O 0.00000 0.86208 0.44642 1.00000
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