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Li2Zn2H5

Alexandria ALEX

Alex-ID: agm007312422 · Space group: Ima2 (#46)

Basic Information

Formula
Li2Zn2H5
Alex-ID
agm007312422
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
217.64
ų
Cell a
6.8206
Å
Cell b
6.8206
Å
Cell c
6.8206
Å
α angle
130.98
°
β angle
97.33
°
γ angle
102.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn2H5
Li
4.00 · 22.2%
Zn
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
-0.0637
eV/atom
Corrected total energy
-46.3125
eV
Raw total energy
-46.3125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1558_spg46

Decomposition

ZnH2 Zn LiH

Computed at

2024-02-08 23:00:19

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: agm007312422).

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 agm007312422
data_agm007312422
_cell_length_a     6.82063
_cell_length_b     6.82063
_cell_length_c     6.82063
_cell_angle_alpha  130.97962
_cell_angle_beta   97.32681
_cell_angle_gamma  102.51415
_cell_volume       217.64355
_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 0.64462 0.57661 0.31748 1.00000
  Li2 Li 0.35538 0.67286 0.93198 1.00000
  Li3 Li 0.75913 0.07661 0.93198 1.00000
  Li4 Li 0.24087 0.17286 0.31748 1.00000
  Zn1 Zn 0.50000 0.14144 0.64144 1.00000
  Zn2 Zn 0.00000 0.64144 0.64144 1.00000
  Zn3 Zn 0.25046 0.62436 0.37482 1.00000
  Zn4 Zn 0.74954 0.12436 0.37390 1.00000
  H1 H 0.17911 0.84429 0.95399 1.00000
  H2 H 0.82089 0.77488 0.66519 1.00000
  H3 H 0.39030 0.34429 0.66519 1.00000
  H4 H 0.60970 0.27488 0.95399 1.00000
  H5 H 0.29815 0.81214 0.29443 1.00000
  H6 H 0.70185 0.99629 0.51399 1.00000
  H7 H 0.01771 0.31214 0.51399 1.00000
  H8 H 0.98229 0.49629 0.29443 1.00000
  H9 H 0.64238 0.89310 0.03548 1.00000
  H10 H 0.35762 0.39310 0.25073 1.00000
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