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ZnInAg3

Alexandria ALEX

Alex-ID: agm003705997 · Space group: P-1 (#2)

Basic Information

Formula
ZnInAg3
Alex-ID
agm003705997
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
183.07
ų
Cell a
6.7762
Å
Cell b
5.1917
Å
Cell c
7.7618
Å
α angle
108.52
°
β angle
105.19
°
γ angle
122.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnInAg3
Zn
2.00 · 20.0%
In
2.00 · 20.0%
Ag
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
0.0050
eV/atom
Corrected total energy
-25.1537
eV
Raw total energy
-25.1537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
2.0556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6399_spg2

Decomposition

Zn7Ag6 In2Ag5 In

Computed at

2022-04-18 05:54:05.268150

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: agm003705997).

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 agm003705997
data_agm003705997
_cell_length_a     6.77622
_cell_length_b     5.19170
_cell_length_c     7.76177
_cell_angle_alpha  108.52381
_cell_angle_beta   105.18927
_cell_angle_gamma  122.65226
_cell_volume       183.07125
_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 0.53159 0.03154 0.99998 1.00000
  Zn2 Zn 0.03160 0.53148 0.99996 1.00000
  In1 In 0.53620 0.64923 0.21535 1.00000
  In2 In 0.52720 0.41419 0.78470 1.00000
  Ag1 Ag 0.04536 0.35091 0.61791 1.00000
  Ag2 Ag 0.01796 0.71246 0.38209 1.00000
  Ag3 Ag 0.54518 0.84732 0.61735 1.00000
  Ag4 Ag 0.02239 0.13676 0.19624 1.00000
  Ag5 Ag 0.51809 0.21599 0.38261 1.00000
  Ag6 Ag 0.04100 0.92670 0.80383 1.00000
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