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Sr3Tb3(RhO5)2

Alexandria ALEX

Alex-ID: agm010720544 · Space group: C2 (#5)

Basic Information

Formula
Sr3Tb3(RhO5)2
Alex-ID
agm010720544
Elements
4
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
262.50
ų
Cell a
6.6353
Å
Cell b
6.6353
Å
Cell c
7.0834
Å
α angle
79.72
°
β angle
79.72
°
γ angle
116.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tb3(RhO5)2
Sr
3.00 · 16.7%
Tb
3.00 · 16.7%
Rh
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
-2.8127
eV/atom
Corrected total energy
-133.8783
eV
Raw total energy
-126.8554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D10_30_spg5

Decomposition

Sr6(RhO3)5 Sr3TbRhO6 Tb2O3 Rh

Computed at

2024-07-11 10:59:03.093011

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: agm010720544).

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 agm010720544
data_agm010720544
_cell_length_a     6.63529
_cell_length_b     6.63529
_cell_length_c     7.08343
_cell_angle_alpha  79.72372
_cell_angle_beta   79.72372
_cell_angle_gamma  116.52601
_cell_volume       262.49695
_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
  Sr1 Sr 0.49624 0.99749 0.23074 1.00000
  Sr2 Sr 0.00251 0.50376 0.76926 1.00000
  Sr3 Sr 0.54698 0.45302 0.50000 1.00000
  Tb1 Tb 0.04543 0.95457 0.00000 1.00000
  Tb2 Tb 0.95565 0.04435 0.50000 1.00000
  Tb3 Tb 0.45505 0.54495 0.00000 1.00000
  Rh1 Rh 0.50040 0.00245 0.75461 1.00000
  Rh2 Rh 0.99755 0.49960 0.24539 1.00000
  O1 O 0.20677 0.99549 0.65449 1.00000
  O2 O 0.75405 0.54141 0.10376 1.00000
  O3 O 0.25673 0.47201 0.35609 1.00000
  O4 O 0.76031 0.98100 0.87798 1.00000
  O5 O 0.52799 0.74327 0.64391 1.00000
  O6 O 0.01900 0.23969 0.12202 1.00000
  O7 O 0.00451 0.79323 0.34551 1.00000
  O8 O 0.45859 0.24595 0.89624 1.00000
  O9 O 0.75919 0.24081 0.50000 1.00000
  O10 O 0.25307 0.74693 0.00000 1.00000
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