Navigation

HEAS Data Platform · Materials Science Database

Li4Ac3Zn2

Alexandria ALEX

Alex-ID: agm005674906 · Space group: C2/m (#12)

Basic Information

Formula
Li4Ac3Zn2
Alex-ID
agm005674906
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.55
ų
Cell a
4.9492
Å
Cell b
6.1929
Å
Cell c
9.2119
Å
α angle
70.97
°
β angle
74.42
°
γ angle
66.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ac3Zn2
Li
4.00 · 44.4%
Ac
3.00 · 33.3%
Zn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.0435
eV/atom
Corrected total energy
-22.9289
eV
Raw total energy
-22.9289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_134_spg12

Decomposition

Ac4Zn AcZn Li

Computed at

2023-06-27 09:48:19.142359

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: agm005674906).

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 agm005674906
data_agm005674906
_cell_length_a     4.94922
_cell_length_b     6.19285
_cell_length_c     9.21190
_cell_angle_alpha  70.97487
_cell_angle_beta   74.41651
_cell_angle_gamma  66.44843
_cell_volume       241.54634
_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 0.28835 0.37896 0.04436 1.00000
  Li2 Li 0.89144 0.55425 0.66282 1.00000
  Li3 Li 0.10856 0.44575 0.33718 1.00000
  Li4 Li 0.71165 0.62104 0.95564 1.00000
  Ac1 Ac 0.60203 0.15854 0.63738 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.39797 0.84146 0.36262 1.00000
  Zn1 Zn 0.71522 0.31760 0.25200 1.00000
  Zn2 Zn 0.28478 0.68240 0.74800 1.00000
Get direct link