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LiSm3Bi(Ru2O7)2

Alexandria ALEX

Alex-ID: agm005272073 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
LiSm3Bi(Ru2O7)2
Alex-ID
agm005272073
Elements
5
Sites
23
Space group
R3m (#160)
Crystal system
trigonal
Volume
286.67
ų
Cell a
7.4542
Å
Cell b
7.4555
Å
Cell c
7.3490
Å
α angle
90.00
°
β angle
59.53
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm3Bi(Ru2O7)2
Li
1.00 · 4.3%
Sm
3.00 · 13.0%
Bi
1.00 · 4.3%
Ru
4.00 · 17.4%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-2.2436
eV/atom
Corrected total energy
-178.0874
eV
Raw total energy
-168.2554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
11.9153
Total magnetisation
2.2286
μB

Additional Information

Prototype ID

ABC3D4E14_5_spg160

Decomposition

Bi2Ru2O7 Sm5(RuO6)2 Li2RuO3 Ru RuO2

Computed at

2024-10-05 23:53:25

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: agm005272073).

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 agm005272073
data_agm005272073
_cell_length_a     7.45422
_cell_length_b     7.45551
_cell_length_c     7.34901
_cell_angle_alpha  90.00340
_cell_angle_beta   59.53182
_cell_angle_gamma  120.01760
_cell_volume       286.66832
_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
  Li1 Li 0.27528 0.63787 0.08719 1.00000
  Sm1 Sm 0.23928 0.36115 0.39970 1.00000
  Sm2 Sm 0.23868 0.87824 0.40041 1.00000
  Sm3 Sm 0.72180 0.36116 0.39995 1.00000
  Bi1 Bi 0.74660 0.37302 0.87997 1.00000
  Ru1 Ru 0.75460 0.87749 0.36811 1.00000
  Ru2 Ru 0.24428 0.87765 0.87839 1.00000
  Ru3 Ru 0.24431 0.36711 0.87832 1.00000
  Ru4 Ru 0.75470 0.87760 0.87851 1.00000
  O1 O 0.50229 0.25118 0.24644 1.00000
  O2 O 0.03574 0.51796 0.44644 1.00000
  O3 O 0.92229 0.96137 0.54087 1.00000
  O4 O 0.49796 0.53672 0.54061 1.00000
  O5 O 0.49798 0.96165 0.54062 1.00000
  O6 O 0.08244 0.54148 0.96370 1.00000
  O7 O 0.49520 0.95443 0.96398 1.00000
  O8 O 0.49504 0.54125 0.96413 1.00000
  O9 O 0.59426 0.79732 0.20544 1.00000
  O10 O 0.99757 0.20060 0.20527 1.00000
  O11 O 0.99757 0.79721 0.20550 1.00000
  O12 O 0.40963 0.20498 0.79846 1.00000
  O13 O 0.99686 0.79251 0.79852 1.00000
  O14 O 0.99672 0.20505 0.79834 1.00000
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