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Zn2Ga4Ag5

Alexandria ALEX

Alex-ID: agm005663537 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Ga4Ag5
Alex-ID
agm005663537
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.32
ų
Cell a
2.9875
Å
Cell b
6.7130
Å
Cell c
11.3592
Å
α angle
121.78
°
β angle
97.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ga4Ag5
Zn
2.00 · 18.2%
Ga
4.00 · 36.4%
Ag
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
0.0070
eV/atom
Corrected total energy
-28.8531
eV
Raw total energy
-28.8531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_175_spg12

Decomposition

Zn7Ag6 Ga4Ag3 ZnAg2

Computed at

2023-06-22 21:10:07.560427

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: agm005663537).

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 agm005663537
data_agm005663537
_cell_length_a     2.98748
_cell_length_b     6.71303
_cell_length_c     11.35922
_cell_angle_alpha  121.78358
_cell_angle_beta   97.55633
_cell_angle_gamma  89.99990
_cell_volume       191.31686
_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
  Zn1 Zn 0.41447 0.51428 0.82894 1.00000
  Zn2 Zn 0.58553 0.48572 0.17106 1.00000
  Ga1 Ga 0.27013 0.36438 0.54027 1.00000
  Ga2 Ga 0.95444 0.24786 0.90888 1.00000
  Ga3 Ga 0.72987 0.63562 0.45973 1.00000
  Ga4 Ga 0.04556 0.75214 0.09112 1.00000
  Ag1 Ag 0.81780 0.11061 0.63561 1.00000
  Ag2 Ag 0.18220 0.88939 0.36439 1.00000
  Ag3 Ag 0.86730 0.76355 0.73460 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
  Ag5 Ag 0.13270 0.23645 0.26540 1.00000
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