Navigation

HEAS Data Platform · Materials Science Database

Sr2ZnAg

Alexandria ALEX

Alex-ID: agm005608872 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr2ZnAg
Alex-ID
agm005608872
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
256.07
ų
Cell a
4.7224
Å
Cell b
6.3910
Å
Cell c
9.0768
Å
α angle
110.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ZnAg
Sr
4.00 · 50.0%
Zn
2.00 · 25.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.2559
eV/atom
Corrected total energy
-17.0645
eV
Raw total energy
-17.0645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
4.9158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7948_spg63

Decomposition

Sr2ZnAg

Computed at

2023-07-13 18:37:57.027973

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: agm005608872).

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 agm005608872
data_agm005608872
_cell_length_a     4.72238
_cell_length_b     6.39101
_cell_length_c     9.07679
_cell_angle_alpha  110.81138
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.07130
_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 0.75000 0.21698 0.42933 1.00000
  Sr2 Sr 0.25000 0.78302 0.57067 1.00000
  Sr3 Sr 0.25000 0.78470 0.07123 1.00000
  Sr4 Sr 0.75000 0.21530 0.92877 1.00000
  Zn1 Zn 0.75000 0.62758 0.28186 1.00000
  Zn2 Zn 0.25000 0.37242 0.71814 1.00000
  Ag1 Ag 0.25000 0.37538 0.21840 1.00000
  Ag2 Ag 0.75000 0.62462 0.78160 1.00000
Get direct link