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LiAc2(ZnAg4)3

Alexandria ALEX

Alex-ID: agm004501427 · Space group: R-3m (#166)

Basic Information

Formula
LiAc2(ZnAg4)3
Alex-ID
agm004501427
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
403.67
ų
Cell a
10.2511
Å
Cell b
10.2511
Å
Cell c
10.2511
Å
α angle
40.15
°
β angle
40.15
°
γ angle
40.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2(ZnAg4)3
Li
1.00 · 5.6%
Ac
2.00 · 11.1%
Zn
3.00 · 16.7%
Ag
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2278
eV/atom
Formation energy
0.0482
eV/atom
Corrected total energy
-47.3129
eV
Raw total energy
-47.3129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

LiZnAg2 Ac2(ZnAg)5 Ac(ZnAg2)4 AcAg6

Computed at

2022-06-20 09:38:27.520143

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: agm004501427).

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 agm004501427
data_agm004501427
_cell_length_a     10.25109
_cell_length_b     10.25109
_cell_length_c     10.25109
_cell_angle_alpha  40.15099
_cell_angle_beta   40.15099
_cell_angle_gamma  40.15099
_cell_volume       403.67353
_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 0.00000 1.00000
  Ac1 Ac 0.65096 0.65096 0.65096 1.00000
  Ac2 Ac 0.34904 0.34904 0.34904 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.41284 0.41284 0.81156 1.00000
  Ag2 Ag 0.92637 0.92637 0.35081 1.00000
  Ag3 Ag 0.35081 0.92637 0.92637 1.00000
  Ag4 Ag 0.81156 0.41284 0.41284 1.00000
  Ag5 Ag 0.92637 0.35081 0.92637 1.00000
  Ag6 Ag 0.41284 0.81156 0.41284 1.00000
  Ag7 Ag 0.58716 0.58716 0.18844 1.00000
  Ag8 Ag 0.07363 0.07363 0.64919 1.00000
  Ag9 Ag 0.64919 0.07363 0.07363 1.00000
  Ag10 Ag 0.18844 0.58716 0.58716 1.00000
  Ag11 Ag 0.07363 0.64919 0.07363 1.00000
  Ag12 Ag 0.58716 0.18844 0.58716 1.00000
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