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Zn7In2Ag3

Alexandria ALEX

Alex-ID: agm026976930 · Space group: R-3m (#166)

Basic Information

Formula
Zn7In2Ag3
Alex-ID
agm026976930
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.22
ų
Cell a
10.0910
Å
Cell b
10.0910
Å
Cell c
10.0910
Å
α angle
29.40
°
β angle
29.40
°
γ angle
29.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn7In2Ag3
Zn
7.00 · 58.3%
In
2.00 · 16.7%
Ag
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
0.0853
eV/atom
Corrected total energy
-22.0175
eV
Raw total energy
-22.0175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Zn5Ag Zn2Ag In

Computed at

2025-05-17 17:16:50

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: agm026976930).

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 agm026976930
data_agm026976930
_cell_length_a     10.09098
_cell_length_b     10.09098
_cell_length_c     10.09098
_cell_angle_alpha  29.40494
_cell_angle_beta   29.40494
_cell_angle_gamma  29.40494
_cell_volume       219.21608
_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 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.08823 0.59603 0.59603 1.00000
  Zn3 Zn 0.59603 0.59603 0.08823 1.00000
  Zn4 Zn 0.59603 0.08823 0.59603 1.00000
  Zn5 Zn 0.91177 0.40397 0.40397 1.00000
  Zn6 Zn 0.40397 0.91177 0.40397 1.00000
  Zn7 Zn 0.40397 0.40397 0.91177 1.00000
  In1 In 0.33537 0.33537 0.33537 1.00000
  In2 In 0.66463 0.66463 0.66463 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.14093 0.14093 0.14093 1.00000
  Ag3 Ag 0.85907 0.85907 0.85907 1.00000
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