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Zn2GaAg4

Alexandria ALEX

Alex-ID: agm044647318 · Space group: Cm (#8)

Basic Information

Formula
Zn2GaAg4
Alex-ID
agm044647318
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
118.81
ų
Cell a
2.9278
Å
Cell b
2.9278
Å
Cell c
15.8269
Å
α angle
84.27
°
β angle
95.73
°
γ angle
118.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2GaAg4
Zn
2.00 · 28.6%
Ga
1.00 · 14.3%
Ag
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.0065
eV/atom
Corrected total energy
-17.0363
eV
Raw total energy
-17.0363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_847_spg8

Decomposition

Zn7Ag6 Ga4Ag3 ZnAg2

Computed at

2025-05-18 10:03:18

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: agm044647318).

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 agm044647318
data_agm044647318
_cell_length_a     2.92779
_cell_length_b     2.92779
_cell_length_c     15.82687
_cell_angle_alpha  84.27388
_cell_angle_beta   95.72612
_cell_angle_gamma  118.14806
_cell_volume       118.80988
_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 0.62215 0.37785 0.09927 1.00000
  Zn2 Zn 0.71526 0.28474 0.37853 1.00000
  Ga1 Ga 0.80405 0.19595 0.66449 1.00000
  Ag1 Ag 0.91302 0.08698 0.96000 1.00000
  Ag2 Ag 0.41986 0.58014 0.51899 1.00000
  Ag3 Ag 0.01053 0.98947 0.23930 1.00000
  Ag4 Ag 0.51676 0.48324 0.80743 1.00000
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