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Li2Zr2H5

Alexandria ALEX

Alex-ID: agm007322432 · Space group: Ima2 (#46)

Basic Information

Formula
Li2Zr2H5
Alex-ID
agm007322432
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
170.24
ų
Cell a
7.5937
Å
Cell b
7.5937
Å
Cell c
7.5937
Å
α angle
140.32
°
β angle
142.14
°
γ angle
56.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zr2H5
Li
4.00 · 22.2%
Zr
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2586
eV/atom
Formation energy
-0.2833
eV/atom
Corrected total energy
-79.3447
eV
Raw total energy
-79.3447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_531_spg46

Decomposition

ZrH2 Li LiH

Computed at

2024-02-08 09:33:14

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: agm007322432).

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 agm007322432
data_agm007322432
_cell_length_a     7.59371
_cell_length_b     7.59371
_cell_length_c     7.59371
_cell_angle_alpha  140.32433
_cell_angle_beta   142.14401
_cell_angle_gamma  55.99768
_cell_volume       170.24488
_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 0.68675 0.15580 0.60155 1.00000
  Li2 Li 0.44575 0.84420 0.53095 1.00000
  Li3 Li 0.18675 0.58520 0.53095 1.00000
  Li4 Li 0.94575 0.41480 0.60155 1.00000
  Zr1 Zr 0.05144 0.00000 0.05144 1.00000
  Zr2 Zr 0.55144 0.50000 0.05144 1.00000
  Zr3 Zr 0.30786 0.18510 0.99296 1.00000
  Zr4 Zr 0.80786 0.81490 0.12276 1.00000
  H1 H 0.68655 0.17240 0.07610 1.00000
  H2 H 0.90371 0.82760 0.51416 1.00000
  H3 H 0.18655 0.11045 0.51416 1.00000
  H4 H 0.40371 0.88955 0.07610 1.00000
  H5 H 0.07571 0.27772 0.08845 1.00000
  H6 H 0.81073 0.72228 0.79799 1.00000
  H7 H 0.57571 0.48726 0.79799 1.00000
  H8 H 0.31073 0.51274 0.08845 1.00000
  H9 H 0.36749 0.79741 0.66491 1.00000
  H10 H 0.86749 0.20259 0.57008 1.00000
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