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HEAS Data Platform · Materials Science Database

MgAl4ZnS8

Alexandria ALEX

Alex-ID: agm061497499 · Space group: C2 (#5)

Basic Information

Formula
MgAl4ZnS8
Alex-ID
agm061497499
Elements
4
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
307.03
ų
Cell a
6.4476
Å
Cell b
6.4476
Å
Cell c
7.7091
Å
α angle
89.98
°
β angle
90.02
°
γ angle
73.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl4ZnS8
Mg
1.00 · 7.1%
Al
4.00 · 28.6%
Zn
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.4764
eV/atom
Corrected total energy
-71.5444
eV
Raw total energy
-66.2367
eV

Electronic Structure

Indirect band gap
3.0854
eV
Direct band gap
3.0854
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_35_spg5

Decomposition

Al2ZnS4 Mg(AlS2)2

Computed at

2025-02-05 14:18:39

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: agm061497499).

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 agm061497499
data_agm061497499
_cell_length_a     6.44757
_cell_length_b     6.44757
_cell_length_c     7.70909
_cell_angle_alpha  89.98481
_cell_angle_beta   90.01519
_cell_angle_gamma  73.34282
_cell_volume       307.02730
_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
  Mg1 Mg 0.50040 0.50040 0.50000 1.00000
  Al1 Al 0.50172 0.99795 0.24583 1.00000
  Al2 Al 0.99795 0.50172 0.75417 1.00000
  Al3 Al 0.50139 0.50139 0.00000 1.00000
  Al4 Al 0.99813 0.99813 0.50000 1.00000
  Zn1 Zn 0.99954 0.99954 0.00000 1.00000
  S1 S 0.63030 0.10332 0.49471 1.00000
  S2 S 0.13131 0.61347 0.99875 1.00000
  S3 S 0.61347 0.13131 0.00125 1.00000
  S4 S 0.10332 0.63030 0.50529 1.00000
  S5 S 0.63161 0.63297 0.23539 1.00000
  S6 S 0.12197 0.13302 0.74195 1.00000
  S7 S 0.13302 0.12197 0.25805 1.00000
  S8 S 0.63297 0.63161 0.76461 1.00000
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