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Sr3(ZnAs2)2

Alexandria ALEX

Alex-ID: agm005687569 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(ZnAs2)2
Alex-ID
agm005687569
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.37
ų
Cell a
4.3419
Å
Cell b
7.0329
Å
Cell c
8.4152
Å
α angle
111.70
°
β angle
104.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(ZnAs2)2
Sr
3.00 · 33.3%
Zn
2.00 · 22.2%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8561
eV/atom
Corrected total energy
-33.9284
eV
Raw total energy
-33.9284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2897
eV
DOS at Fermi level
1.0061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_599_spg12

Decomposition

Sr3(ZnAs2)2

Computed at

2023-06-29 07:04:24.638634

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: agm005687569).

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 agm005687569
data_agm005687569
_cell_length_a     4.34192
_cell_length_b     7.03286
_cell_length_c     8.41522
_cell_angle_alpha  111.69854
_cell_angle_beta   104.95028
_cell_angle_gamma  89.99806
_cell_volume       229.37313
_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 0.14226 0.58147 0.28446 1.00000
  Sr2 Sr 0.85774 0.41853 0.71554 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.67194 0.96921 0.34356 1.00000
  Zn2 Zn 0.32806 0.03079 0.65644 1.00000
  As1 As 0.50792 0.68553 0.01584 1.00000
  As2 As 0.20625 0.18877 0.41242 1.00000
  As3 As 0.49208 0.31447 0.98416 1.00000
  As4 As 0.79375 0.81123 0.58758 1.00000
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