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LiZr(H3Os)2

Alexandria ALEX

Alex-ID: agm007454422 · Space group: C2/c (#15)

Basic Information

Formula
LiZr(H3Os)2
Alex-ID
agm007454422
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
167.44
ų
Cell a
5.8323
Å
Cell b
5.8323
Å
Cell c
5.1497
Å
α angle
80.34
°
β angle
99.66
°
γ angle
81.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZr(H3Os)2
Li
2.00 · 10.0%
Zr
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
-0.2153
eV/atom
Corrected total energy
-109.0257
eV
Raw total energy
-109.0257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_570_spg15

Decomposition

Li2H8Os ZrH2 Os

Computed at

2025-05-27 18:59:37

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: agm007454422).

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 agm007454422
data_agm007454422
_cell_length_a     5.83233
_cell_length_b     5.83233
_cell_length_c     5.14972
_cell_angle_alpha  80.34214
_cell_angle_beta   99.65786
_cell_angle_gamma  81.51788
_cell_volume       167.43985
_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 0.58856 0.58856 0.25000 1.00000
  Li2 Li 0.41144 0.41144 0.75000 1.00000
  Zr1 Zr 0.16472 0.16472 0.25000 1.00000
  Zr2 Zr 0.83528 0.83528 0.75000 1.00000
  H1 H 0.54454 0.89567 0.37104 1.00000
  H2 H 0.89567 0.54454 0.12896 1.00000
  H3 H 0.45546 0.10433 0.62896 1.00000
  H4 H 0.10433 0.45546 0.87104 1.00000
  H5 H 0.74589 0.17994 0.46293 1.00000
  H6 H 0.17994 0.74589 0.03707 1.00000
  H7 H 0.25411 0.82006 0.53707 1.00000
  H8 H 0.82006 0.25411 0.96293 1.00000
  H9 H 0.46872 0.30953 0.13344 1.00000
  H10 H 0.30953 0.46872 0.36656 1.00000
  H11 H 0.53128 0.69047 0.86656 1.00000
  H12 H 0.69047 0.53128 0.63344 1.00000
  Os1 Os 0.93828 0.32666 0.67012 1.00000
  Os2 Os 0.32666 0.93828 0.82988 1.00000
  Os3 Os 0.06172 0.67334 0.32988 1.00000
  Os4 Os 0.67334 0.06172 0.17012 1.00000
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