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MgSe2

Alexandria ALEX

Alex-ID: agm005482650 · Space group: I4/mcm (#140)

Basic Information

Formula
MgSe2
Alex-ID
agm005482650
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
128.45
ų
Cell a
5.5325
Å
Cell b
5.5325
Å
Cell c
5.5325
Å
α angle
113.66
°
β angle
113.66
°
γ angle
101.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSe2
Mg
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1906
eV/atom
Formation energy
-0.6486
eV/atom
Corrected total energy
-21.0433
eV
Raw total energy
-21.0433
eV

Electronic Structure

Indirect band gap
0.0105
eV
Direct band gap
0.2671
eV
DOS at Fermi level
0.5381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2527_spg140

Decomposition

MgSe Se

Computed at

2023-03-21 12:39:45.609856

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: agm005482650).

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 agm005482650
data_agm005482650
_cell_length_a     5.53251
_cell_length_b     5.53251
_cell_length_c     5.53251
_cell_angle_alpha  113.66484
_cell_angle_beta   113.66484
_cell_angle_gamma  101.37492
_cell_volume       128.44702
_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 0.25000 0.25000 0.00000 1.00000
  Mg2 Mg 0.75000 0.75000 0.00000 1.00000
  Se1 Se 0.35833 0.85833 0.21667 1.00000
  Se2 Se 0.64167 0.14167 0.78333 1.00000
  Se3 Se 0.14167 0.35833 0.50000 1.00000
  Se4 Se 0.85833 0.64167 0.50000 1.00000
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