Navigation

HEAS Data Platform · Materials Science Database

Sr(Zn3Ag2)2

Alexandria ALEX

Alex-ID: agm003661986 · Space group: I-42m (#121)

Basic Information

Formula
Sr(Zn3Ag2)2
Alex-ID
agm003661986
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
232.52
ų
Cell a
6.8874
Å
Cell b
6.8874
Å
Cell c
6.8874
Å
α angle
90.76
°
β angle
119.56
°
γ angle
119.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Zn3Ag2)2
Sr
1.00 · 9.1%
Zn
6.00 · 54.5%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1758
eV/atom
Formation energy
0.0116
eV/atom
Corrected total energy
-20.6361
eV
Raw total energy
-20.6361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
4.1272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Sr(ZnAg2)4 SrZn2Ag3 SrZn10Ag

Computed at

2022-04-08 14:15:47.365985

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: agm003661986).

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 agm003661986
data_agm003661986
_cell_length_a     6.88737
_cell_length_b     6.88737
_cell_length_c     6.88737
_cell_angle_alpha  90.76051
_cell_angle_beta   119.56190
_cell_angle_gamma  119.56190
_cell_volume       232.52493
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 1.00000 0.88554 0.49417 1.00000
  Zn2 Zn 1.00000 0.49417 0.88554 1.00000
  Zn3 Zn 0.60863 0.11446 0.11446 1.00000
  Zn4 Zn 0.50000 0.00000 0.50000 1.00000
  Zn5 Zn 0.39137 0.50583 0.50583 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 1.00000 0.24396 0.57782 1.00000
  Ag2 Ag 0.66614 0.42218 0.42218 1.00000
  Ag3 Ag 1.00000 0.57782 0.24396 1.00000
  Ag4 Ag 0.33386 0.75604 0.75604 1.00000
Get direct link