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Li5Fe2RuO8

Alexandria ALEX

Alex-ID: agm020281153 · Space group: P1 (#1)

Basic Information

Formula
Li5Fe2RuO8
Alex-ID
agm020281153
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.91
ų
Cell a
5.1381
Å
Cell b
5.1912
Å
Cell c
5.9897
Å
α angle
107.23
°
β angle
89.76
°
γ angle
100.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Fe2RuO8
Li
5.00 · 31.3%
Fe
2.00 · 12.5%
Ru
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-1.9826
eV/atom
Corrected total energy
-107.1572
eV
Raw total energy
-96.0728
eV

Electronic Structure

Indirect band gap
0.0249
eV
Direct band gap
0.0705
eV
DOS at Fermi level
1.7607
Total magnetisation
12.9382
μB

Additional Information

Prototype ID

AB2C5D8_29_spg1

Decomposition

Li4FeRuO6 LiFeO2

Computed at

2024-12-31 10:18:07

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: agm020281153).

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 agm020281153
data_agm020281153
_cell_length_a     5.13813
_cell_length_b     5.19124
_cell_length_c     5.98972
_cell_angle_alpha  107.22964
_cell_angle_beta   89.75789
_cell_angle_gamma  100.35570
_cell_volume       149.90571
_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 0.22039 0.51586 0.37291 1.00000
  Li2 Li 0.76547 0.49214 0.61586 1.00000
  Li3 Li 0.24630 0.50027 0.87544 1.00000
  Li4 Li 0.76460 0.49892 0.13348 1.00000
  Li5 Li 0.00077 0.00352 0.49553 1.00000
  Fe1 Fe 0.00042 0.99844 0.01165 1.00000
  Fe2 Fe 0.49945 0.00153 0.25305 1.00000
  Ru1 Ru 0.50140 0.99789 0.74143 1.00000
  O1 O 0.39299 0.23125 0.56996 1.00000
  O2 O 0.85967 0.22528 0.81509 1.00000
  O3 O 0.37609 0.22957 0.05034 1.00000
  O4 O 0.86574 0.23468 0.29987 1.00000
  O5 O 0.13427 0.76867 0.18195 1.00000
  O6 O 0.60616 0.76349 0.44748 1.00000
  O7 O 0.14073 0.76840 0.70081 1.00000
  O8 O 0.62556 0.77008 0.93515 1.00000
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