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Mg5Se

Alexandria ALEX

Alex-ID: agm005281890 · Space group: Cm (#8)

Basic Information

Formula
Mg5Se
Alex-ID
agm005281890
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
140.45
ų
Cell a
5.6554
Å
Cell b
5.6554
Å
Cell c
7.9030
Å
α angle
73.73
°
β angle
73.73
°
γ angle
35.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Se
Mg
5.00 · 83.3%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2078
eV/atom
Formation energy
-0.2118
eV/atom
Corrected total energy
-12.7347
eV
Raw total energy
-12.7347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2183
eV
DOS at Fermi level
2.1441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

MgSe Mg

Computed at

2023-04-20 21:07:47.361319

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: agm005281890).

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 agm005281890
data_agm005281890
_cell_length_a     5.65544
_cell_length_b     5.65544
_cell_length_c     7.90304
_cell_angle_alpha  73.72915
_cell_angle_beta   73.72915
_cell_angle_gamma  35.54663
_cell_volume       140.44764
_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 0.02246 0.02246 0.06222 1.00000
  Mg2 Mg 0.33842 0.33842 0.89541 1.00000
  Mg3 Mg 0.65544 0.65544 0.70756 1.00000
  Mg4 Mg 0.95064 0.95064 0.54376 1.00000
  Mg5 Mg 0.28118 0.28118 0.32841 1.00000
  Se1 Se 0.58520 0.58520 0.29597 1.00000
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