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Li2(AcZn)3

Alexandria ALEX

Alex-ID: agm005576151 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Li2(AcZn)3
Alex-ID
agm005576151
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
873.65
ų
Cell a
6.4751
Å
Cell b
8.0413
Å
Cell c
16.7791
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(AcZn)3
Li
8.00 · 25.0%
Ac
12.00 · 37.5%
Zn
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.1375
eV/atom
Corrected total energy
-84.3513
eV
Raw total energy
-84.3513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.5272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_199_spg62

Decomposition

AcZn Li

Computed at

2023-06-05 23:24:40.730344

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: agm005576151).

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 agm005576151
data_agm005576151
_cell_length_a     6.47512
_cell_length_b     8.04126
_cell_length_c     16.77907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       873.65480
_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 0.85805 0.13036 0.40527 1.00000
  Li2 Li 0.35805 0.36964 0.59473 1.00000
  Li3 Li 0.14195 0.86964 0.90527 1.00000
  Li4 Li 0.64195 0.63036 0.09473 1.00000
  Li5 Li 0.14195 0.86964 0.59473 1.00000
  Li6 Li 0.64195 0.63036 0.40527 1.00000
  Li7 Li 0.85805 0.13036 0.09473 1.00000
  Li8 Li 0.35805 0.36964 0.90527 1.00000
  Ac1 Ac 0.14896 0.47427 0.39550 1.00000
  Ac2 Ac 0.64896 0.02573 0.60450 1.00000
  Ac3 Ac 0.85104 0.52573 0.89550 1.00000
  Ac4 Ac 0.35104 0.97427 0.10450 1.00000
  Ac5 Ac 0.85104 0.52573 0.60450 1.00000
  Ac6 Ac 0.35104 0.97427 0.39550 1.00000
  Ac7 Ac 0.14896 0.47427 0.10450 1.00000
  Ac8 Ac 0.64896 0.02573 0.89550 1.00000
  Ac9 Ac 0.60926 0.32737 0.25000 1.00000
  Ac10 Ac 0.10926 0.17263 0.75000 1.00000
  Ac11 Ac 0.39074 0.67263 0.75000 1.00000
  Ac12 Ac 0.89074 0.82737 0.25000 1.00000
  Zn1 Zn 0.09600 0.19836 0.25000 1.00000
  Zn2 Zn 0.59600 0.30164 0.75000 1.00000
  Zn3 Zn 0.90400 0.80164 0.75000 1.00000
  Zn4 Zn 0.40400 0.69836 0.25000 1.00000
  Zn5 Zn 0.58356 0.32967 0.46271 1.00000
  Zn6 Zn 0.08356 0.17033 0.53729 1.00000
  Zn7 Zn 0.41644 0.67033 0.96271 1.00000
  Zn8 Zn 0.91644 0.82967 0.03729 1.00000
  Zn9 Zn 0.41644 0.67033 0.53729 1.00000
  Zn10 Zn 0.91644 0.82967 0.46271 1.00000
  Zn11 Zn 0.58356 0.32967 0.03729 1.00000
  Zn12 Zn 0.08356 0.17033 0.96271 1.00000
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