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AlZn2AgS4

Alexandria ALEX

Alex-ID: agm010741266 · Space group: Pmn2_1 (#31)

Basic Information

Formula
AlZn2AgS4
Alex-ID
agm010741266
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
334.96
ų
Cell a
6.4054
Å
Cell b
6.6736
Å
Cell c
7.8359
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZn2AgS4
Al
2.00 · 12.5%
Zn
4.00 · 25.0%
Ag
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.1048
eV/atom
Corrected total energy
-69.0024
eV
Raw total energy
-63.6948
eV

Electronic Structure

Indirect band gap
1.9760
eV
Direct band gap
1.9924
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

AlAgS2 ZnS

Computed at

2025-03-09 10:25:02

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: agm010741266).

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 agm010741266
data_agm010741266
_cell_length_a     6.40541
_cell_length_b     6.67360
_cell_length_c     7.83593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.96341
_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
  Al1 Al 0.50041 0.17895 0.50000 1.00000
  Al2 Al 0.00041 0.82105 0.00000 1.00000
  Zn1 Zn 0.00200 0.33365 0.75093 1.00000
  Zn2 Zn 0.50200 0.66635 0.25093 1.00000
  Zn3 Zn 0.50200 0.66635 0.74907 1.00000
  Zn4 Zn 0.00200 0.33365 0.24907 1.00000
  Ag1 Ag 0.01052 0.84354 0.50000 1.00000
  Ag2 Ag 0.51052 0.15646 0.00000 1.00000
  S1 S 0.85586 0.19835 0.50000 1.00000
  S2 S 0.35586 0.80165 0.00000 1.00000
  S3 S 0.40619 0.84905 0.50000 1.00000
  S4 S 0.90619 0.15095 0.00000 1.00000
  S5 S 0.37109 0.33608 0.26628 1.00000
  S6 S 0.37109 0.33608 0.73372 1.00000
  S7 S 0.87109 0.66392 0.23372 1.00000
  S8 S 0.87109 0.66392 0.76628 1.00000
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