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Li2ZnGaAg5

Alexandria ALEX

Alex-ID: agm005160877 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Li2ZnGaAg5
Alex-ID
agm005160877
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
297.16
ų
Cell a
4.2691
Å
Cell b
6.7190
Å
Cell c
10.9257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ZnGaAg5
Li
4.00 · 22.2%
Zn
2.00 · 11.1%
Ga
2.00 · 11.1%
Ag
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.1384
eV/atom
Corrected total energy
-47.2744
eV
Raw total energy
-47.2744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0559
eV
DOS at Fermi level
5.2034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_270_spg36

Decomposition

Li2ZnGaAg4 Ag

Computed at

2023-01-08 09:18:54.114596

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: agm005160877).

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 agm005160877
data_agm005160877
_cell_length_a     4.26907
_cell_length_b     6.71905
_cell_length_c     10.92572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.52295
_cell_volume       297.15963
_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 0.91552 0.83105 0.92557 1.00000
  Li2 Li 0.08398 0.16796 0.75572 1.00000
  Li3 Li 0.08448 0.16895 0.42557 1.00000
  Li4 Li 0.91602 0.83204 0.25572 1.00000
  Zn1 Zn 0.58244 0.16489 0.92509 1.00000
  Zn2 Zn 0.41756 0.83511 0.42509 1.00000
  Ga1 Ga 0.74941 0.49883 0.42446 1.00000
  Ga2 Ga 0.25059 0.50117 0.92446 1.00000
  Ag1 Ag 0.41788 0.83576 0.08406 1.00000
  Ag2 Ag 0.74697 0.49393 0.76740 1.00000
  Ag3 Ag 0.42052 0.84105 0.76814 1.00000
  Ag4 Ag 0.24837 0.49675 0.58871 1.00000
  Ag5 Ag 0.91826 0.83652 0.58482 1.00000
  Ag6 Ag 0.58212 0.16424 0.58406 1.00000
  Ag7 Ag 0.25303 0.50607 0.26740 1.00000
  Ag8 Ag 0.57948 0.15895 0.26814 1.00000
  Ag9 Ag 0.75163 0.50325 0.08871 1.00000
  Ag10 Ag 0.08174 0.16348 0.08482 1.00000
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