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Mg5Se3

Alexandria ALEX

Alex-ID: agm005497410 · Space group: Cmmm (#65)

Basic Information

Formula
Mg5Se3
Alex-ID
agm005497410
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
176.79
ų
Cell a
6.1602
Å
Cell b
6.1602
Å
Cell c
5.0919
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Se3
Mg
5.00 · 62.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.4668
eV/atom
Formation energy
-0.4773
eV/atom
Corrected total energy
-22.2633
eV
Raw total energy
-22.2633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
2.9802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_147_spg65

Decomposition

MgSe Mg

Computed at

2023-03-19 01:17:48.911124

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: agm005497410).

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 agm005497410
data_agm005497410
_cell_length_a     6.16018
_cell_length_b     6.16018
_cell_length_c     5.09188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.80361
_cell_volume       176.78904
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.28037 0.28037 0.50000 1.00000
  Mg5 Mg 0.71963 0.71963 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.81503 0.18497 0.50000 1.00000
  Se3 Se 0.18497 0.81503 0.50000 1.00000
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