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Li4Zn3H10

Alexandria ALEX

Alex-ID: agm006358498 · Space group: I4/mmm (#139)

Basic Information

Formula
Li4Zn3H10
Alex-ID
agm006358498
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.86
ų
Cell a
3.5536
Å
Cell b
3.5536
Å
Cell c
12.4405
Å
α angle
98.21
°
β angle
98.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Zn3H10
H
10.00 · 58.8%
Zn
3.00 · 17.6%
Li
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1521
eV/atom
Formation energy
-0.0956
eV/atom
Corrected total energy
-45.5131
eV
Raw total energy
-45.5131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
2.5292
eV
DOS at Fermi level
1.1022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C10_28_spg2

Decomposition

ZnH2 LiH

Computed at

2023-12-20 08:40:07

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: agm006358498).

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 agm006358498
data_agm006358498
_cell_length_a     3.55364
_cell_length_b     3.55364
_cell_length_c     12.44049
_cell_angle_alpha  98.21138
_cell_angle_beta   98.21138
_cell_angle_gamma  90.00000
_cell_volume       153.86457
_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
  H1 H 0.14516 0.64516 0.29032 1.00000
  H2 H 0.07331 0.07331 0.14662 1.00000
  H3 H 0.64516 0.14516 0.29032 1.00000
  H4 H 0.85484 0.35484 0.70968 1.00000
  H5 H 0.35484 0.85484 0.70968 1.00000
  H6 H 0.92669 0.92669 0.85338 1.00000
  H7 H 0.22048 0.22048 0.44097 1.00000
  H8 H 0.77952 0.77952 0.55903 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.14903 0.14903 0.29806 1.00000
  Zn2 Zn 0.85097 0.85097 0.70194 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.56814 0.56814 0.13629 1.00000
  Li2 Li 0.43186 0.43186 0.86371 1.00000
  Li3 Li 0.29748 0.29748 0.59496 1.00000
  Li4 Li 0.70252 0.70252 0.40504 1.00000
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