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Sr2ZnAg2

Alexandria ALEX

Alex-ID: agm003403226 · Space group: C2/m (#12)

Basic Information

Formula
Sr2ZnAg2
Alex-ID
agm003403226
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.30
ų
Cell a
4.7157
Å
Cell b
6.2507
Å
Cell c
10.5734
Å
α angle
86.38
°
β angle
77.11
°
γ angle
67.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ZnAg2
Sr
4.00 · 40.0%
Zn
2.00 · 20.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.2876
eV/atom
Corrected total energy
-23.5952
eV
Raw total energy
-23.5952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
5.2274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1633_spg12

Decomposition

SrZnAg SrAg

Computed at

2022-02-12 03:55:06.606769

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: agm003403226).

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 agm003403226
data_agm003403226
_cell_length_a     4.71573
_cell_length_b     6.25069
_cell_length_c     10.57340
_cell_angle_alpha  86.38057
_cell_angle_beta   77.11472
_cell_angle_gamma  67.83862
_cell_volume       281.29876
_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 0.67678 0.30672 0.33972 1.00000
  Sr2 Sr 0.91989 0.27428 0.88594 1.00000
  Sr3 Sr 0.32322 0.69328 0.66028 1.00000
  Sr4 Sr 0.08011 0.72572 0.11406 1.00000
  Zn1 Zn 0.62580 0.10001 0.64840 1.00000
  Zn2 Zn 0.37420 0.89999 0.35160 1.00000
  Ag1 Ag 0.08565 0.26680 0.56190 1.00000
  Ag2 Ag 0.62803 0.86327 0.88066 1.00000
  Ag3 Ag 0.91435 0.73320 0.43810 1.00000
  Ag4 Ag 0.37197 0.13673 0.11934 1.00000
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