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Li2ZnSnH8

Alexandria ALEX

Alex-ID: agm007432873 · Space group: P-1 (#2)

Basic Information

Formula
Li2ZnSnH8
Alex-ID
agm007432873
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
138.04
ų
Cell a
2.9246
Å
Cell b
6.0658
Å
Cell c
8.0633
Å
α angle
92.35
°
β angle
99.45
°
γ angle
101.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ZnSnH8
Li
2.00 · 16.7%
Zn
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-0.0081
eV/atom
Corrected total energy
-35.1234
eV
Raw total energy
-35.1234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0795
eV
DOS at Fermi level
1.5377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1899_spg2

Decomposition

LiH9 ZnH2 LiH SnH2

Computed at

2024-02-09 11:53:49

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: agm007432873).

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 agm007432873
data_agm007432873
_cell_length_a     2.92457
_cell_length_b     6.06578
_cell_length_c     8.06333
_cell_angle_alpha  92.34650
_cell_angle_beta   99.45397
_cell_angle_gamma  101.16680
_cell_volume       138.03570
_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 0.67465 0.00343 0.35071 1.00000
  Li2 Li 0.32535 0.99657 0.64929 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.86863 0.89758 0.81334 1.00000
  H2 H 0.33435 0.59840 0.16141 1.00000
  H3 H 0.65623 0.34592 0.92188 1.00000
  H4 H 0.13137 0.10242 0.18666 1.00000
  H5 H 0.66565 0.40160 0.83859 1.00000
  H6 H 0.34377 0.65408 0.07812 1.00000
  H7 H 0.85737 0.15749 0.57236 1.00000
  H8 H 0.14263 0.84251 0.42764 1.00000
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