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Mg4Se3S

Alexandria ALEX

Alex-ID: agm080991641 · Space group: P-43m (#215)

Basic Information

Formula
Mg4Se3S
Alex-ID
agm080991641
Elements
3
Sites
8
Space group
P-43m (#215)
Crystal system
cubic
Volume
207.55
ų
Cell a
5.9207
Å
Cell b
5.9207
Å
Cell c
5.9207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Se3S
Mg
4.00 · 50.0%
Se
3.00 · 37.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-1.3716
eV/atom
Corrected total energy
-31.9507
eV
Raw total energy
-31.2872
eV

Electronic Structure

Indirect band gap
2.6435
eV
Direct band gap
2.6435
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_67_spg6

Decomposition

MgSe MgS

Computed at

2025-02-24 23:24:06

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: agm080991641).

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 agm080991641
data_agm080991641
_cell_length_a     5.92073
_cell_length_b     5.92073
_cell_length_c     5.92073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.55103
_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 0.75687 0.75687 0.75687 1.00000
  Mg2 Mg 0.24313 0.24313 0.75687 1.00000
  Mg3 Mg 0.24313 0.75687 0.24313 1.00000
  Mg4 Mg 0.75687 0.24313 0.24313 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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