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SrTbCoRhO6

Alexandria ALEX

Alex-ID: agm011542579 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
SrTbCoRhO6
Alex-ID
agm011542579
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
240.55
ų
Cell a
5.7508
Å
Cell b
5.4849
Å
Cell c
9.3712
Å
α angle
54.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTbCoRhO6
Sr
2.00 · 10.0%
Tb
2.00 · 10.0%
Co
2.00 · 10.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-2.3230
eV/atom
Corrected total energy
-147.5517
eV
Raw total energy
-135.3763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
11.3626
Total magnetisation
10.0733
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Sr5(CoO3)4 Tb2Rh2O7 Sr2Rh3O8 Co3O4 Tb2O3

Computed at

2024-04-23 12:14:43.709192

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: agm011542579).

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 agm011542579
data_agm011542579
_cell_length_a     5.75084
_cell_length_b     5.48493
_cell_length_c     9.37124
_cell_angle_alpha  54.46659
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.54961
_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 0.70261 0.23987 0.25027 1.00000
  Sr2 Sr 0.29739 0.23987 0.75027 1.00000
  Tb1 Tb 0.82247 0.76891 0.75163 1.00000
  Tb2 Tb 0.17753 0.76891 0.25163 1.00000
  Co1 Co 0.25870 0.49390 0.00203 1.00000
  Co2 Co 0.74130 0.49390 0.50203 1.00000
  Rh1 Rh 0.25536 0.00136 0.49882 1.00000
  Rh2 Rh 0.74464 0.00136 0.99882 1.00000
  O1 O 0.55779 0.13394 0.55202 1.00000
  O2 O 0.44221 0.13394 0.05202 1.00000
  O3 O 0.97289 0.83554 0.45564 1.00000
  O4 O 0.02711 0.83554 0.95564 1.00000
  O5 O 0.44022 0.74271 0.44764 1.00000
  O6 O 0.55978 0.74271 0.94764 1.00000
  O7 O 0.03504 0.24266 0.54222 1.00000
  O8 O 0.96496 0.24266 0.04222 1.00000
  O9 O 0.26972 0.36553 0.24363 1.00000
  O10 O 0.73028 0.36553 0.74363 1.00000
  O11 O 0.21960 0.67559 0.75609 1.00000
  O12 O 0.78040 0.67559 0.25609 1.00000
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