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LiAc2Zn3

Alexandria ALEX

Alex-ID: agm040630124 · Space group: Pmm2 (#25)

Basic Information

Formula
LiAc2Zn3
Alex-ID
agm040630124
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
155.69
ų
Cell a
3.8770
Å
Cell b
4.7796
Å
Cell c
8.4015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2Zn3
Li
1.00 · 16.7%
Ac
2.00 · 33.3%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.2024
eV/atom
Corrected total energy
-15.1800
eV
Raw total energy
-15.1800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_45_spg187

Decomposition

AcZn Li2Zn AcZn2

Computed at

2025-04-13 16:31:40

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: agm040630124).

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 agm040630124
data_agm040630124
_cell_length_a     3.87701
_cell_length_b     4.77963
_cell_length_c     8.40150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.68561
_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 0.33198 1.00000
  Ac1 Ac 0.50000 0.00000 0.98893 1.00000
  Ac2 Ac 0.50000 0.50000 0.51184 1.00000
  Zn1 Zn 0.00000 0.50000 0.83449 1.00000
  Zn2 Zn 0.00000 0.50000 0.16658 1.00000
  Zn3 Zn 0.00000 0.00000 0.66618 1.00000
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