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Sr2Zn(CdAg2)2

Alexandria ALEX

Alex-ID: agm004569017 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Zn(CdAg2)2
Alex-ID
agm004569017
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
222.15
ų
Cell a
6.7436
Å
Cell b
6.7436
Å
Cell c
6.7436
Å
α angle
93.01
°
β angle
118.28
°
γ angle
118.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Zn(CdAg2)2
Sr
2.00 · 22.2%
Zn
1.00 · 11.1%
Cd
2.00 · 22.2%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
-0.1613
eV/atom
Corrected total energy
-19.3614
eV
Raw total energy
-19.3614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

SrCdAg2 SrCd2Ag SrZn2Ag3

Computed at

2022-06-19 23:26:52.342664

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: agm004569017).

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 agm004569017
data_agm004569017
_cell_length_a     6.74356
_cell_length_b     6.74356
_cell_length_c     6.74356
_cell_angle_alpha  93.00520
_cell_angle_beta   118.28038
_cell_angle_gamma  118.28038
_cell_volume       222.15274
_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 0.50000 0.75000 0.25000 1.00000
  Sr2 Sr 0.50000 0.25000 0.75000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 1.00000 0.70366 0.70366 1.00000
  Cd2 Cd 0.00000 0.29634 0.29634 1.00000
  Ag1 Ag 0.00000 0.72865 0.27135 1.00000
  Ag2 Ag 0.45731 0.72865 0.72865 1.00000
  Ag3 Ag 0.00000 0.27135 0.72865 1.00000
  Ag4 Ag 0.54269 0.27135 0.27135 1.00000
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