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Sr4LiTb2(RuO6)2

Alexandria ALEX

Alex-ID: agm005291376 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr4LiTb2(RuO6)2
Alex-ID
agm005291376
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
290.20
ų
Cell a
5.8279
Å
Cell b
5.9492
Å
Cell c
8.3803
Å
α angle
90.65
°
β angle
92.75
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4LiTb2(RuO6)2
Sr
4.00 · 19.0%
Li
1.00 · 4.8%
Tb
2.00 · 9.5%
Ru
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-2.7453
eV/atom
Corrected total energy
-153.6382
eV
Raw total energy
-145.2107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
4.8640
Total magnetisation
5.0003
μB

Additional Information

Prototype ID

AB2C2D4E12_44_spg1

Decomposition

Sr3LiRuO6 SrRuO3 Tb2O3

Computed at

2023-05-08 16:37:40.807543

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: agm005291376).

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 agm005291376
data_agm005291376
_cell_length_a     5.82790
_cell_length_b     5.94924
_cell_length_c     8.38028
_cell_angle_alpha  90.65226
_cell_angle_beta   92.75031
_cell_angle_gamma  89.97712
_cell_volume       290.20412
_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 0.93531 0.42840 0.78896 1.00000
  Sr2 Sr 0.51042 0.95339 0.74460 1.00000
  Sr3 Sr 0.48451 0.04425 0.24333 1.00000
  Sr4 Sr 0.00098 0.54847 0.23515 1.00000
  Li1 Li 0.15441 0.58519 0.56476 1.00000
  Tb1 Tb 0.47525 0.50031 0.99748 1.00000
  Tb2 Tb 0.00933 0.01927 0.49468 1.00000
  Ru1 Ru 0.98574 0.99517 0.00099 1.00000
  Ru2 Ru 0.53030 0.49987 0.49149 1.00000
  O1 O 0.70620 0.19582 0.96272 1.00000
  O2 O 0.82821 0.67466 0.53743 1.00000
  O3 O 0.25418 0.79544 0.04130 1.00000
  O4 O 0.23345 0.31933 0.45081 1.00000
  O5 O 0.78256 0.72584 0.96392 1.00000
  O6 O 0.69802 0.22014 0.54303 1.00000
  O7 O 0.17887 0.27322 0.03966 1.00000
  O8 O 0.32949 0.79059 0.45879 1.00000
  O9 O 0.42252 0.52640 0.72449 1.00000
  O10 O 0.06119 0.01559 0.76802 1.00000
  O11 O 0.58218 0.47858 0.26159 1.00000
  O12 O 0.92023 0.98297 0.23370 1.00000
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