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Sr2ZnAs2

Alexandria ALEX

Alex-ID: agm002193376 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Sr2ZnAs2
Alex-ID
agm002193376
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
277.78
ų
Cell a
4.3670
Å
Cell b
7.6536
Å
Cell c
8.5931
Å
α angle
90.00
°
β angle
104.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ZnAs2
Sr
4.00 · 40.0%
As
4.00 · 40.0%
Zn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9622
eV/atom
Corrected total energy
-37.5712
eV
Raw total energy
-37.5712
eV

Electronic Structure

Indirect band gap
0.4355
eV
Direct band gap
0.4355
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_41_spg36

Decomposition

Sr2ZnAs2

Computed at

2018-06-10 12:16:08

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: agm002193376).

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 agm002193376
data_agm002193376
_cell_length_a     4.36699
_cell_length_b     7.65363
_cell_length_c     8.59312
_cell_angle_alpha  90.00003
_cell_angle_beta   104.72021
_cell_angle_gamma  90.00000
_cell_volume       277.78360
_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 0.53258 0.72809 0.06525 1.00000
  Sr2 Sr 0.70628 0.39389 0.41242 1.00000
  Sr3 Sr 0.29372 0.89389 0.58758 1.00000
  Sr4 Sr 0.46742 0.22809 0.93475 1.00000
  As1 As 0.06318 0.43252 0.12629 1.00000
  As2 As 0.66668 0.99976 0.33328 1.00000
  As3 As 0.33332 0.49976 0.66672 1.00000
  As4 As 0.93682 0.93252 0.87371 1.00000
  Zn1 Zn 0.09286 0.08010 0.18562 1.00000
  Zn2 Zn 0.90714 0.58010 0.81438 1.00000
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