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LiAcAlZn6

Alexandria ALEX

Alex-ID: agm005073774 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiAcAlZn6
Alex-ID
agm005073774
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
351.65
ų
Cell a
6.6897
Å
Cell b
6.9931
Å
Cell c
8.9396
Å
α angle
113.02
°
β angle
111.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcAlZn6
Li
2.00 · 11.1%
Ac
2.00 · 11.1%
Al
2.00 · 11.1%
Zn
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2142
eV/atom
Formation energy
-0.0594
eV/atom
Corrected total energy
-35.9437
eV
Raw total energy
-35.9437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_131_spg74

Decomposition

Li(AcZn8)2 Ac(AlZn)2 Li3Zn4

Computed at

2022-08-07 21:27:55.287194

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: agm005073774).

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 agm005073774
data_agm005073774
_cell_length_a     6.68972
_cell_length_b     6.99309
_cell_length_c     8.93963
_cell_angle_alpha  113.02475
_cell_angle_beta   111.97245
_cell_angle_gamma  90.00000
_cell_volume       351.65215
_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 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Ac1 Ac 0.04198 0.79198 0.08396 1.00000
  Ac2 Ac 0.95802 0.20802 0.91604 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.21595 0.46595 0.43191 1.00000
  Zn2 Zn 0.61962 0.86962 0.23925 1.00000
  Zn3 Zn 0.85162 0.21323 0.29301 1.00000
  Zn4 Zn 0.44138 0.57977 0.29301 1.00000
  Zn5 Zn 0.44138 0.21323 0.29301 1.00000
  Zn6 Zn 0.85162 0.57977 0.29301 1.00000
  Zn7 Zn 0.78405 0.53405 0.56809 1.00000
  Zn8 Zn 0.38038 0.13038 0.76075 1.00000
  Zn9 Zn 0.14838 0.78677 0.70699 1.00000
  Zn10 Zn 0.55862 0.42023 0.70699 1.00000
  Zn11 Zn 0.55862 0.78677 0.70699 1.00000
  Zn12 Zn 0.14838 0.42023 0.70699 1.00000
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