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Zn2Ga5Ag4

Alexandria ALEX

Alex-ID: agm005678846 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Ga5Ag4
Alex-ID
agm005678846
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.94
ų
Cell a
2.9735
Å
Cell b
6.5568
Å
Cell c
10.1506
Å
α angle
102.60
°
β angle
98.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ga5Ag4
Zn
2.00 · 18.2%
Ga
5.00 · 45.5%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.0044
eV/atom
Corrected total energy
-29.1569
eV
Raw total energy
-29.1569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

Zn5Ag Zn15Ag Ga4Ag3

Computed at

2023-06-22 21:35:06.102405

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: agm005678846).

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 agm005678846
data_agm005678846
_cell_length_a     2.97349
_cell_length_b     6.55678
_cell_length_c     10.15058
_cell_angle_alpha  102.60492
_cell_angle_beta   98.42238
_cell_angle_gamma  90.00000
_cell_volume       190.94386
_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 0.58669 0.72312 0.17338 1.00000
  Zn2 Zn 0.41331 0.27688 0.82662 1.00000
  Ga1 Ga 0.13226 0.08004 0.26452 1.00000
  Ga2 Ga 0.86774 0.91996 0.73548 1.00000
  Ga3 Ga 0.22400 0.81627 0.44800 1.00000
  Ga4 Ga 0.50000 0.00000 0.00000 1.00000
  Ga5 Ga 0.77600 0.18373 0.55200 1.00000
  Ag1 Ag 0.68106 0.44980 0.36211 1.00000
  Ag2 Ag 0.04671 0.36394 0.09341 1.00000
  Ag3 Ag 0.31894 0.55020 0.63789 1.00000
  Ag4 Ag 0.95329 0.63606 0.90659 1.00000
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