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LiAc2(ZnH3)2

Alexandria ALEX

Alex-ID: agm006536073 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LiAc2(ZnH3)2
Alex-ID
agm006536073
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.13
ų
Cell a
4.6987
Å
Cell b
5.0520
Å
Cell c
7.7074
Å
α angle
90.00
°
β angle
83.93
°
γ angle
57.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2(ZnH3)2
Li
1.00 · 9.1%
Ac
2.00 · 18.2%
Zn
2.00 · 18.2%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
-0.3879
eV/atom
Corrected total energy
-36.3923
eV
Raw total energy
-36.3923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_365_spg12

Decomposition

Ac2Zn17 AcZn4 AcH3 LiH

Computed at

2025-05-27 19:01:54

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: agm006536073).

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 agm006536073
data_agm006536073
_cell_length_a     4.69874
_cell_length_b     5.05201
_cell_length_c     7.70742
_cell_angle_alpha  90.00349
_cell_angle_beta   83.92816
_cell_angle_gamma  57.52205
_cell_volume       153.12550
_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 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.21801 0.39088 0.20493 1.00000
  Ac2 Ac 0.78199 0.60912 0.79507 1.00000
  Zn1 Zn 0.63068 0.18409 0.53585 1.00000
  Zn2 Zn 0.36932 0.81591 0.46415 1.00000
  H1 H 0.23372 0.88311 0.25096 1.00000
  H2 H 0.73481 0.87179 0.09052 1.00000
  H3 H 0.26526 0.60715 0.90863 1.00000
  H4 H 0.73474 0.39285 0.09137 1.00000
  H5 H 0.26519 0.12821 0.90948 1.00000
  H6 H 0.76628 0.11689 0.74904 1.00000
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