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ZnGa2Ag5

Alexandria ALEX

Alex-ID: agm005842657 · Space group: Immm (#71)

Basic Information

Formula
ZnGa2Ag5
Alex-ID
agm005842657
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.49
ų
Cell a
3.0362
Å
Cell b
7.3129
Å
Cell c
7.5406
Å
α angle
119.01
°
β angle
101.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGa2Ag5
Zn
1.00 · 12.5%
Ga
2.00 · 25.0%
Ag
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
0.0293
eV/atom
Corrected total energy
-21.3590
eV
Raw total energy
-21.3590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_206_spg71

Decomposition

GaAg3 Ga4Ag3 ZnAg2

Computed at

2023-09-06 07:48:47

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: agm005842657).

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 agm005842657
data_agm005842657
_cell_length_a     3.03616
_cell_length_b     7.31288
_cell_length_c     7.54059
_cell_angle_alpha  119.00602
_cell_angle_beta   101.61422
_cell_angle_gamma  89.99999
_cell_volume       142.49177
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.21246 0.71246 0.42493 1.00000
  Ga2 Ga 0.78754 0.28754 0.57507 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.62318 0.34464 0.24637 1.00000
  Ag3 Ag 0.37682 0.65536 0.75363 1.00000
  Ag4 Ag 0.62318 0.90173 0.24637 1.00000
  Ag5 Ag 0.37682 0.09827 0.75363 1.00000
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