Navigation

HEAS Data Platform · Materials Science Database

Li3Ac3Zn8

Alexandria ALEX

Alex-ID: agm005683849 · Space group: Immm (#71)

Basic Information

Formula
Li3Ac3Zn8
Alex-ID
agm005683849
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
309.08
ų
Cell a
4.6992
Å
Cell b
8.8140
Å
Cell c
8.8140
Å
α angle
63.04
°
β angle
74.54
°
γ angle
74.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ac3Zn8
Li
3.00 · 21.4%
Ac
3.00 · 21.4%
Zn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.2391
eV/atom
Corrected total energy
-31.6396
eV
Raw total energy
-31.6396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0651
eV
DOS at Fermi level
9.3022
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Li2Zn AcZn2 LiZn

Computed at

2023-06-29 10:15:15.901785

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: agm005683849).

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 agm005683849
data_agm005683849
_cell_length_a     4.69915
_cell_length_b     8.81403
_cell_length_c     8.81403
_cell_angle_alpha  63.04388
_cell_angle_beta   74.53959
_cell_angle_gamma  74.53960
_cell_volume       309.08122
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.79980 0.20020 1.00000
  Li3 Li 1.00000 0.20020 0.79980 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.79238 0.20762 0.20762 1.00000
  Ac3 Ac 0.20762 0.79238 0.79238 1.00000
  Zn1 Zn 0.63727 0.08159 0.64387 1.00000
  Zn2 Zn 0.36273 0.91841 0.35613 1.00000
  Zn3 Zn 0.63727 0.64387 0.08159 1.00000
  Zn4 Zn 0.36273 0.35613 0.91841 1.00000
  Zn5 Zn 0.83966 0.80466 0.51602 1.00000
  Zn6 Zn 0.16034 0.19534 0.48398 1.00000
  Zn7 Zn 0.83966 0.51602 0.80466 1.00000
  Zn8 Zn 0.16034 0.48398 0.19534 1.00000
Get direct link