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LiZr(H3Ru)2

Alexandria ALEX

Alex-ID: agm007454411 · Space group: C2/c (#15)

Basic Information

Formula
LiZr(H3Ru)2
Alex-ID
agm007454411
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
165.95
ų
Cell a
5.8437
Å
Cell b
5.8437
Å
Cell c
5.0600
Å
α angle
80.79
°
β angle
99.21
°
γ angle
82.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZr(H3Ru)2
Li
2.00 · 10.0%
Zr
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-0.2907
eV/atom
Corrected total energy
-102.7174
eV
Raw total energy
-102.7174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

Li2H6Ru ZrH3Ru Ru

Computed at

2025-05-27 19:01:09

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: agm007454411).

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 agm007454411
data_agm007454411
_cell_length_a     5.84373
_cell_length_b     5.84373
_cell_length_c     5.05998
_cell_angle_alpha  80.78787
_cell_angle_beta   99.21213
_cell_angle_gamma  82.02555
_cell_volume       165.95286
_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 0.58799 0.58799 0.25000 1.00000
  Li2 Li 0.41201 0.41201 0.75000 1.00000
  Zr1 Zr 0.16413 0.16413 0.25000 1.00000
  Zr2 Zr 0.83587 0.83587 0.75000 1.00000
  H1 H 0.56795 0.91099 0.38396 1.00000
  H2 H 0.91099 0.56795 0.11604 1.00000
  H3 H 0.43205 0.08901 0.61604 1.00000
  H4 H 0.08901 0.43205 0.88396 1.00000
  H5 H 0.80552 0.27861 0.32251 1.00000
  H6 H 0.27861 0.80552 0.17749 1.00000
  H7 H 0.19448 0.72139 0.67749 1.00000
  H8 H 0.72139 0.19448 0.82251 1.00000
  H9 H 0.46307 0.29862 0.12880 1.00000
  H10 H 0.29862 0.46307 0.37120 1.00000
  H11 H 0.53693 0.70138 0.87120 1.00000
  H12 H 0.70138 0.53693 0.62880 1.00000
  Ru1 Ru 0.92955 0.31525 0.66285 1.00000
  Ru2 Ru 0.31525 0.92955 0.83715 1.00000
  Ru3 Ru 0.07045 0.68475 0.33715 1.00000
  Ru4 Ru 0.68475 0.07045 0.16285 1.00000
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