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CsLi3(ZnH3)4

Alexandria ALEX

Alex-ID: agm077632863 · Space group: C2 (#5)

Basic Information

Formula
CsLi3(ZnH3)4
Alex-ID
agm077632863
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
237.59
ų
Cell a
6.5609
Å
Cell b
6.5609
Å
Cell c
6.2620
Å
α angle
73.78
°
β angle
106.22
°
γ angle
78.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLi3(ZnH3)4
Cs
1.00 · 5.0%
Li
3.00 · 15.0%
Zn
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.1521
eV/atom
Corrected total energy
-53.6303
eV
Raw total energy
-53.6303
eV

Electronic Structure

Indirect band gap
2.6485
eV
Direct band gap
2.9605
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_161_spg1

Decomposition

CsLi2Zn2H7 LiH ZnH2

Computed at

2025-05-26 12:48:17

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: agm077632863).

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 agm077632863
data_agm077632863
_cell_length_a     6.56091
_cell_length_b     6.56091
_cell_length_c     6.26197
_cell_angle_alpha  73.78052
_cell_angle_beta   106.21948
_cell_angle_gamma  78.90678
_cell_volume       237.58975
_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
  Cs1 Cs 0.12251 0.12251 0.00000 1.00000
  Li1 Li 0.47219 0.95897 0.61150 1.00000
  Li2 Li 0.95897 0.47219 0.38850 1.00000
  Li3 Li 0.53112 0.53112 0.00000 1.00000
  Zn1 Zn 0.97430 0.65636 0.93272 1.00000
  Zn2 Zn 0.65636 0.97430 0.06728 1.00000
  Zn3 Zn 0.89182 0.89182 0.50000 1.00000
  Zn4 Zn 0.45954 0.45954 0.50000 1.00000
  H1 H 0.61576 0.23720 0.92458 1.00000
  H2 H 0.80798 0.91830 0.77114 1.00000
  H3 H 0.97838 0.60500 0.65847 1.00000
  H4 H 0.60500 0.97838 0.34153 1.00000
  H5 H 0.23720 0.61576 0.07542 1.00000
  H6 H 0.91830 0.80798 0.22886 1.00000
  H7 H 0.85467 0.48747 0.05858 1.00000
  H8 H 0.48747 0.85467 0.94142 1.00000
  H9 H 0.05120 0.05120 0.50000 1.00000
  H10 H 0.65746 0.42639 0.38942 1.00000
  H11 H 0.42639 0.65746 0.61058 1.00000
  H12 H 0.29697 0.29697 0.50000 1.00000
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