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Li(ZnH3)2

Alexandria ALEX

Alex-ID: agm098928136 · Space group: Cm (#8)

Basic Information

Formula
Li(ZnH3)2
Alex-ID
agm098928136
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
160.67
ų
Cell a
4.8477
Å
Cell b
4.8524
Å
Cell c
6.8315
Å
α angle
90.48
°
β angle
90.54
°
γ angle
89.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(ZnH3)2
Li
2.00 · 11.1%
Zn
4.00 · 22.2%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2094
eV/atom
Formation energy
0.0721
eV/atom
Corrected total energy
-46.5196
eV
Raw total energy
-46.5196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.4659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_464_spg1

Decomposition

LiH9 ZnH2 LiH

Computed at

2025-05-27 02:58:31

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: agm098928136).

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 agm098928136
data_agm098928136
_cell_length_a     4.84773
_cell_length_b     4.85243
_cell_length_c     6.83152
_cell_angle_alpha  90.48445
_cell_angle_beta   90.53642
_cell_angle_gamma  89.05863
_cell_volume       160.66537
_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 0.88484 0.99863 0.57239 1.00000
  Li2 Li 0.38545 0.49974 0.07264 1.00000
  Zn1 Zn 0.38837 0.00121 0.80524 1.00000
  Zn2 Zn 0.38979 0.99912 0.30542 1.00000
  Zn3 Zn 0.88982 0.49939 0.80539 1.00000
  Zn4 Zn 0.88878 0.50040 0.30529 1.00000
  H1 H 0.11985 0.76974 0.79867 1.00000
  H2 H 0.13607 0.24653 0.25181 1.00000
  H3 H 0.82017 0.53994 0.05420 1.00000
  H4 H 0.16938 0.28039 0.86302 1.00000
  H5 H 0.65877 0.23079 0.79415 1.00000
  H6 H 0.43263 0.93529 0.05423 1.00000
  H7 H 0.62143 0.26784 0.29928 1.00000
  H8 H 0.63505 0.74613 0.75235 1.00000
  H9 H 0.31995 0.04026 0.55399 1.00000
  H10 H 0.66822 0.77855 0.36287 1.00000
  H11 H 0.15822 0.73102 0.29486 1.00000
  H12 H 0.93320 0.43503 0.55420 1.00000
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