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MgZn3S4

Alexandria ALEX

Alex-ID: agm005492226 · Space group: C2/m (#12)

Basic Information

Formula
MgZn3S4
Alex-ID
agm005492226
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.65
ų
Cell a
6.3202
Å
Cell b
6.3202
Å
Cell c
6.3024
Å
α angle
79.51
°
β angle
79.51
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn3S4
Mg
1.00 · 12.5%
Zn
3.00 · 37.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2444
eV/atom
Formation energy
-1.0498
eV/atom
Corrected total energy
-30.3375
eV
Raw total energy
-27.6837
eV

Electronic Structure

Indirect band gap
0.7664
eV
Direct band gap
0.8806
eV
DOS at Fermi level
-0.0288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_54_spg1

Decomposition

ZnS MgS

Computed at

2023-03-19 01:54:23.703513

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: agm005492226).

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 agm005492226
data_agm005492226
_cell_length_a     6.32025
_cell_length_b     6.32025
_cell_length_c     6.30235
_cell_angle_alpha  79.50661
_cell_angle_beta   79.50661
_cell_angle_gamma  33.56556
_cell_volume       136.64900
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.24650 0.24650 0.24809 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Zn3 Zn 0.75350 0.75350 0.75191 1.00000
  S1 S 0.87590 0.87590 0.39679 1.00000
  S2 S 0.12410 0.12410 0.60321 1.00000
  S3 S 0.37130 0.37130 0.89304 1.00000
  S4 S 0.62870 0.62870 0.10696 1.00000
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