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LiH6RuO7

Alexandria ALEX

Alex-ID: agm006788511 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
LiH6RuO7
Alex-ID
agm006788511
Elements
4
Sites
30
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
310.44
ų
Cell a
7.9047
Å
Cell b
7.9047
Å
Cell c
5.7370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH6RuO7
Li
2.00 · 6.7%
H
12.00 · 40.0%
Ru
2.00 · 6.7%
O
14.00 · 46.7%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-1.4245
eV/atom
Corrected total energy
-173.4070
eV
Raw total energy
-163.5750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0924
Total magnetisation
2.0308
μB

Additional Information

Prototype ID

ABC6D7_0_spg186

Decomposition

LiRuO4 H2O

Computed at

2024-12-05 07:12:58

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: agm006788511).

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 agm006788511
data_agm006788511
_cell_length_a     7.90466
_cell_length_b     7.90466
_cell_length_c     5.73702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       310.44426
_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 0.00000 0.00000 0.09988 1.00000
  Li2 Li 0.00000 0.00000 0.59988 1.00000
  H1 H 0.26285 0.32805 0.34516 1.00000
  H2 H 0.06520 0.73715 0.34516 1.00000
  H3 H 0.67195 0.93480 0.34516 1.00000
  H4 H 0.06520 0.32805 0.34516 1.00000
  H5 H 0.67195 0.73715 0.34516 1.00000
  H6 H 0.26285 0.93480 0.34516 1.00000
  H7 H 0.73715 0.67195 0.84516 1.00000
  H8 H 0.93480 0.26285 0.84516 1.00000
  H9 H 0.32805 0.06520 0.84516 1.00000
  H10 H 0.93480 0.67195 0.84516 1.00000
  H11 H 0.32805 0.26285 0.84516 1.00000
  H12 H 0.73715 0.06520 0.84516 1.00000
  Ru1 Ru 0.66667 0.33333 0.41313 1.00000
  Ru2 Ru 0.33333 0.66667 0.91313 1.00000
  O1 O 0.66667 0.33333 0.71648 1.00000
  O2 O 0.33333 0.66667 0.21648 1.00000
  O3 O 0.54501 0.09002 0.31527 1.00000
  O4 O 0.54501 0.45499 0.31527 1.00000
  O5 O 0.90998 0.45499 0.31527 1.00000
  O6 O 0.45499 0.90998 0.81527 1.00000
  O7 O 0.45499 0.54501 0.81527 1.00000
  O8 O 0.09002 0.54501 0.81527 1.00000
  O9 O 0.12025 0.24051 0.34935 1.00000
  O10 O 0.12025 0.87975 0.34935 1.00000
  O11 O 0.75949 0.87975 0.34935 1.00000
  O12 O 0.87975 0.75949 0.84935 1.00000
  O13 O 0.87975 0.12025 0.84935 1.00000
  O14 O 0.24051 0.12025 0.84935 1.00000
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