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LiCaZn3Ag4

Alexandria ALEX

Alex-ID: agm085771684 · Space group: P6/mmm (#191)

Basic Information

Formula
LiCaZn3Ag4
Alex-ID
agm085771684
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
173.28
ų
Cell a
5.2276
Å
Cell b
5.2276
Å
Cell c
7.3217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaZn3Ag4
Li
1.00 · 11.1%
Ca
1.00 · 11.1%
Zn
3.00 · 33.3%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-0.1113
eV/atom
Corrected total energy
-20.1575
eV
Raw total energy
-20.1575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_266_spg8

Decomposition

LiZnAg2 CaZn3Ag2 LiAg Ca2Ag7

Computed at

2025-02-23 03:07:51

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: agm085771684).

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 agm085771684
data_agm085771684
_cell_length_a     5.22759
_cell_length_b     5.22759
_cell_length_c     7.32172
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       173.27956
_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 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.33333 0.66667 0.81225 1.00000
  Ag2 Ag 0.66667 0.33333 0.18775 1.00000
  Ag3 Ag 0.66667 0.33333 0.81225 1.00000
  Ag4 Ag 0.33333 0.66667 0.18775 1.00000
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