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Sr2ZnGaS5

Alexandria ALEX

Alex-ID: agm005158710 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2ZnGaS5
Alex-ID
agm005158710
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
424.64
ų
Cell a
3.9103
Å
Cell b
9.4468
Å
Cell c
11.7498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ZnGaS5
Sr
4.00 · 22.2%
Zn
2.00 · 11.1%
Ga
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1635
eV/atom
Formation energy
-1.5517
eV/atom
Corrected total energy
-84.5781
eV
Raw total energy
-77.9435
eV

Electronic Structure

Indirect band gap
0.0112
eV
Direct band gap
0.0382
eV
DOS at Fermi level
3.4369
Total magnetisation
1.4489
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

SrS20 Sr(GaS2)2 ZnS SrS

Computed at

2023-01-19 13:53:07.035301

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: agm005158710).

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 agm005158710
data_agm005158710
_cell_length_a     3.91030
_cell_length_b     9.44682
_cell_length_c     11.74978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.94450
_cell_volume       424.63843
_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 0.88706 0.77413 0.79303 1.00000
  Sr2 Sr 0.11240 0.22480 0.66140 1.00000
  Sr3 Sr 0.11294 0.22587 0.29303 1.00000
  Sr4 Sr 0.88760 0.77520 0.16140 1.00000
  Zn1 Zn 0.76117 0.52234 0.52440 1.00000
  Zn2 Zn 0.23883 0.47766 0.02440 1.00000
  Ga1 Ga 0.56627 0.13253 0.95309 1.00000
  Ga2 Ga 0.43373 0.86747 0.45309 1.00000
  S1 S 0.36035 0.72070 0.98107 1.00000
  S2 S 0.68991 0.37981 0.91529 1.00000
  S3 S 0.51496 0.02991 0.77925 1.00000
  S4 S 0.28106 0.56213 0.66158 1.00000
  S5 S 0.95915 0.91830 0.55485 1.00000
  S6 S 0.63965 0.27930 0.48107 1.00000
  S7 S 0.31009 0.62019 0.41529 1.00000
  S8 S 0.48504 0.97009 0.27925 1.00000
  S9 S 0.71894 0.43787 0.16158 1.00000
  S10 S 0.04085 0.08170 0.05485 1.00000
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