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LiAc2Zn5

Alexandria ALEX

Alex-ID: agm005993311 · Space group: Cmcm (#63)

Basic Information

Formula
LiAc2Zn5
Alex-ID
agm005993311
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
369.82
ų
Cell a
4.5849
Å
Cell b
8.8439
Å
Cell c
9.4432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2Zn5
Li
2.00 · 12.5%
Ac
4.00 · 25.0%
Zn
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-0.2090
eV/atom
Corrected total energy
-36.3873
eV
Raw total energy
-36.3873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
13.5360
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

AcZn2 LiZn

Computed at

2023-08-28 11:02:14

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: agm005993311).

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 agm005993311
data_agm005993311
_cell_length_a     4.58488
_cell_length_b     8.84394
_cell_length_c     9.44316
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.02322
_cell_volume       369.81784
_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 0.44093 0.88186 0.75000 1.00000
  Li2 Li 0.55907 0.11814 0.25000 1.00000
  Ac1 Ac 0.79509 0.59017 0.75000 1.00000
  Ac2 Ac 0.20491 0.40983 0.25000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.18352 0.36704 0.89085 1.00000
  Zn2 Zn 0.81648 0.63296 0.10915 1.00000
  Zn3 Zn 0.18352 0.36704 0.60915 1.00000
  Zn4 Zn 0.81648 0.63296 0.39085 1.00000
  Zn5 Zn 0.34842 0.69683 0.98584 1.00000
  Zn6 Zn 0.65158 0.30317 0.01416 1.00000
  Zn7 Zn 0.34842 0.69683 0.51416 1.00000
  Zn8 Zn 0.65158 0.30317 0.48584 1.00000
  Zn9 Zn 0.59617 0.19234 0.75000 1.00000
  Zn10 Zn 0.40383 0.80766 0.25000 1.00000
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