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Zn(InAg3)2

Alexandria ALEX

Alex-ID: agm005667409 · Space group: P2_1/c (#14)

Basic Information

Formula
Zn(InAg3)2
Alex-ID
agm005667409
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
354.61
ų
Cell a
5.5708
Å
Cell b
7.0390
Å
Cell c
13.3702
Å
α angle
137.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(InAg3)2
Zn
2.00 · 11.1%
In
4.00 · 22.2%
Ag
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
0.0426
eV/atom
Corrected total energy
-47.0835
eV
Raw total energy
-47.0835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
4.9169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2775_spg14

Decomposition

Zn7Ag6 In2Ag5 ZnAg2

Computed at

2023-07-10 18:45:23.582101

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: agm005667409).

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 agm005667409
data_agm005667409
_cell_length_a     5.57079
_cell_length_b     7.03903
_cell_length_c     13.37023
_cell_angle_alpha  137.44017
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.60619
_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 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  In1 In 0.46504 0.14902 0.25235 1.00000
  In2 In 0.96504 0.35098 0.24765 1.00000
  In3 In 0.03496 0.64902 0.75235 1.00000
  In4 In 0.53496 0.85098 0.74765 1.00000
  Ag1 Ag 0.86676 0.24178 0.77859 1.00000
  Ag2 Ag 0.36528 0.25866 0.50370 1.00000
  Ag3 Ag 0.35007 0.22307 0.05749 1.00000
  Ag4 Ag 0.85007 0.27693 0.44251 1.00000
  Ag5 Ag 0.86528 0.24134 0.99630 1.00000
  Ag6 Ag 0.36676 0.25822 0.72141 1.00000
  Ag7 Ag 0.13324 0.75822 0.22141 1.00000
  Ag8 Ag 0.63472 0.74134 0.49630 1.00000
  Ag9 Ag 0.64993 0.77693 0.94251 1.00000
  Ag10 Ag 0.14993 0.72307 0.55749 1.00000
  Ag11 Ag 0.13472 0.75866 0.00370 1.00000
  Ag12 Ag 0.63324 0.74178 0.27859 1.00000
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