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Mg5Se4S

Alexandria ALEX

Alex-ID: agm006090366 · Space group: Immm (#71)

Basic Information

Formula
Mg5Se4S
Alex-ID
agm006090366
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
202.85
ų
Cell a
3.8520
Å
Cell b
5.4554
Å
Cell c
10.2143
Å
α angle
105.49
°
β angle
100.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Se4S
Mg
5.00 · 50.0%
Se
4.00 · 40.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-1.3368
eV/atom
Corrected total energy
-39.4311
eV
Raw total energy
-38.7676
eV

Electronic Structure

Indirect band gap
1.9308
eV
Direct band gap
1.9570
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

MgSe MgS

Computed at

2023-10-11 09:45:44

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: agm006090366).

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 agm006090366
data_agm006090366
_cell_length_a     3.85204
_cell_length_b     5.45536
_cell_length_c     10.21429
_cell_angle_alpha  105.48854
_cell_angle_beta   100.86883
_cell_angle_gamma  90.00000
_cell_volume       202.85243
_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 0.59394 0.09394 0.18788 1.00000
  Mg2 Mg 0.79811 0.29811 0.59623 1.00000
  Mg3 Mg 0.20189 0.70189 0.40377 1.00000
  Mg4 Mg 0.00000 0.50000 0.00000 1.00000
  Mg5 Mg 0.40606 0.90606 0.81212 1.00000
  Se1 Se 0.40080 0.40080 0.80159 1.00000
  Se2 Se 0.80232 0.80232 0.60465 1.00000
  Se3 Se 0.19768 0.19768 0.39535 1.00000
  Se4 Se 0.59920 0.59920 0.19841 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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