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Mg3Se2

Alexandria ALEX

Alex-ID: agm005408393 · Space group: R-3m (#166)

Basic Information

Formula
Mg3Se2
Alex-ID
agm005408393
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
113.66
ų
Cell a
9.1422
Å
Cell b
9.1422
Å
Cell c
9.1422
Å
α angle
24.29
°
β angle
24.29
°
γ angle
24.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Se2
Mg
3.00 · 60.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
-0.8904
eV/atom
Corrected total energy
-16.2169
eV
Raw total energy
-16.2169
eV

Electronic Structure

Indirect band gap
0.2643
eV
Direct band gap
0.2643
eV
DOS at Fermi level
0.3993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_11_spg166

Decomposition

MgSe Mg

Computed at

2023-03-17 17:23:58.863556

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: agm005408393).

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 agm005408393
data_agm005408393
_cell_length_a     9.14223
_cell_length_b     9.14223
_cell_length_c     9.14223
_cell_angle_alpha  24.29132
_cell_angle_beta   24.29132
_cell_angle_gamma  24.29132
_cell_volume       113.66281
_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 0.78688 0.78688 0.78688 1.00000
  Mg3 Mg 0.21312 0.21312 0.21312 1.00000
  Se1 Se 0.39377 0.39377 0.39377 1.00000
  Se2 Se 0.60623 0.60623 0.60623 1.00000
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