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Sr4CaTb2(RuO6)2

Alexandria ALEX

Alex-ID: agm005243739 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr4CaTb2(RuO6)2
Alex-ID
agm005243739
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
310.86
ų
Cell a
6.1221
Å
Cell b
6.3092
Å
Cell c
8.0886
Å
α angle
87.53
°
β angle
87.35
°
γ angle
85.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CaTb2(RuO6)2
Sr
4.00 · 19.0%
Ca
1.00 · 4.8%
Tb
2.00 · 9.5%
Ru
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1821
eV/atom
Formation energy
-2.7374
eV/atom
Corrected total energy
-153.5594
eV
Raw total energy
-145.1319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
8.9242
Total magnetisation
4.0005
μB

Additional Information

Prototype ID

AB2C2D4E12_55_spg1

Decomposition

Sr2TbRuO6 Sr3CaRuO6 CaO Tb2O3 Ru

Computed at

2023-05-08 18:12:14.551545

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: agm005243739).

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 agm005243739
data_agm005243739
_cell_length_a     6.12212
_cell_length_b     6.30923
_cell_length_c     8.08859
_cell_angle_alpha  87.53032
_cell_angle_beta   87.35119
_cell_angle_gamma  85.43437
_cell_volume       310.86102
_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 0.53058 0.98365 0.75718 1.00000
  Sr2 Sr 0.96651 0.56501 0.74170 1.00000
  Sr3 Sr 0.84981 0.38552 0.20269 1.00000
  Sr4 Sr 0.58842 0.92696 0.24745 1.00000
  Ca1 Ca 0.13657 0.69601 0.30028 1.00000
  Tb1 Tb 0.42560 0.46389 0.98216 1.00000
  Tb2 Tb 0.05533 0.09467 0.52072 1.00000
  Ru1 Ru 0.00363 0.99686 0.99660 1.00000
  Ru2 Ru 0.52108 0.52268 0.50387 1.00000
  O1 O 0.15125 0.27887 0.94829 1.00000
  O2 O 0.70685 0.24180 0.50002 1.00000
  O3 O 0.86239 0.72775 0.05517 1.00000
  O4 O 0.33256 0.82497 0.50002 1.00000
  O5 O 0.68667 0.18111 0.00279 1.00000
  O6 O 0.23954 0.36930 0.54544 1.00000
  O7 O 0.29257 0.81604 0.00452 1.00000
  O8 O 0.80106 0.66932 0.44453 1.00000
  O9 O 0.56547 0.56990 0.74250 1.00000
  O10 O 0.95391 0.95311 0.75917 1.00000
  O11 O 0.46614 0.50641 0.25272 1.00000
  O12 O 0.03070 0.03867 0.25000 1.00000
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