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Mg2ZnS3

Alexandria ALEX

Alex-ID: agm005602585 · Space group: Cc (#9)

Basic Information

Formula
Mg2ZnS3
Alex-ID
agm005602585
Elements
3
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
265.33
ų
Cell a
6.8814
Å
Cell b
6.8814
Å
Cell c
6.8650
Å
α angle
99.53
°
β angle
99.53
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnS3
Mg
4.00 · 33.3%
Zn
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-1.5376
eV/atom
Corrected total energy
-52.1507
eV
Raw total energy
-48.1699
eV

Electronic Structure

Indirect band gap
2.8798
eV
Direct band gap
2.8798
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2356_spg9

Decomposition

ZnS MgS

Computed at

2023-08-22 13:31:30.185681

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: agm005602585).

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 agm005602585
data_agm005602585
_cell_length_a     6.88144
_cell_length_b     6.88144
_cell_length_c     6.86498
_cell_angle_alpha  99.52685
_cell_angle_beta   99.52685
_cell_angle_gamma  120.10452
_cell_volume       265.32879
_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 0.59662 0.42967 0.00798 1.00000
  Mg2 Mg 0.76496 0.25933 0.50812 1.00000
  Mg3 Mg 0.42967 0.59662 0.50798 1.00000
  Mg4 Mg 0.25933 0.76496 0.00812 1.00000
  Zn1 Zn 0.09270 0.92952 0.50664 1.00000
  Zn2 Zn 0.92952 0.09270 0.00664 1.00000
  S1 S 0.05371 0.20965 0.37436 1.00000
  S2 S 0.20965 0.05371 0.87436 1.00000
  S3 S 0.88928 0.37821 0.88684 1.00000
  S4 S 0.37821 0.88928 0.38684 1.00000
  S5 S 0.56119 0.73018 0.88734 1.00000
  S6 S 0.73018 0.56119 0.38734 1.00000
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