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Mg3Se2S

Alexandria ALEX

Alex-ID: agm005644775 · Space group: Cc (#9)

Basic Information

Formula
Mg3Se2S
Alex-ID
agm005644775
Elements
3
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
307.26
ų
Cell a
7.2266
Å
Cell b
7.2266
Å
Cell c
7.2066
Å
α angle
99.58
°
β angle
99.58
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Se2S
Mg
6.00 · 50.0%
Se
4.00 · 33.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-1.4148
eV/atom
Corrected total energy
-48.7620
eV
Raw total energy
-47.4350
eV

Electronic Structure

Indirect band gap
2.7164
eV
Direct band gap
2.7164
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2356_spg9

Decomposition

MgSe MgS

Computed at

2023-08-22 15:17:26.944036

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: agm005644775).

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 agm005644775
data_agm005644775
_cell_length_a     7.22658
_cell_length_b     7.22658
_cell_length_c     7.20662
_cell_angle_alpha  99.57602
_cell_angle_beta   99.57602
_cell_angle_gamma  120.02783
_cell_volume       307.26146
_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 0.05231 0.20687 0.37391 1.00000
  Mg2 Mg 0.20687 0.05231 0.87391 1.00000
  Mg3 Mg 0.89041 0.37712 0.88799 1.00000
  Mg4 Mg 0.37712 0.89041 0.38799 1.00000
  Mg5 Mg 0.56440 0.73262 0.88745 1.00000
  Mg6 Mg 0.73262 0.56440 0.38745 1.00000
  Se1 Se 0.59470 0.42733 0.00662 1.00000
  Se2 Se 0.76518 0.26019 0.50735 1.00000
  Se3 Se 0.42733 0.59470 0.50662 1.00000
  Se4 Se 0.26019 0.76518 0.00735 1.00000
  S1 S 0.09339 0.93052 0.50796 1.00000
  S2 S 0.93052 0.09339 0.00796 1.00000
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