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MgSe8

Alexandria ALEX

Alex-ID: agm005502033 · Space group: I4/mmm (#139)

Basic Information

Formula
MgSe8
Alex-ID
agm005502033
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
251.90
ų
Cell a
6.8910
Å
Cell b
6.8910
Å
Cell c
6.8910
Å
α angle
109.49
°
β angle
109.49
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSe8
Mg
1.00 · 11.1%
Se
8.00 · 88.9%

Energy & Stability

Energy above hull
0.3885
eV/atom
Formation energy
0.1087
eV/atom
Corrected total energy
-28.5408
eV
Raw total energy
-28.5408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
6.6857
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB8_6_spg139

Decomposition

MgSe Se

Computed at

2023-03-19 13:44:50.357600

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: agm005502033).

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 agm005502033
data_agm005502033
_cell_length_a     6.89102
_cell_length_b     6.89102
_cell_length_c     6.89102
_cell_angle_alpha  109.49359
_cell_angle_beta   109.49359
_cell_angle_gamma  109.42649
_cell_volume       251.89993
_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
  Se1 Se 0.66260 0.33740 0.00000 1.00000
  Se2 Se 0.33740 0.66260 0.00000 1.00000
  Se3 Se 0.33149 0.00000 0.33149 1.00000
  Se4 Se 0.66260 0.66260 0.32520 1.00000
  Se5 Se 0.00000 0.33149 0.33149 1.00000
  Se6 Se 0.33740 0.33740 0.67480 1.00000
  Se7 Se 0.66851 0.00000 0.66851 1.00000
  Se8 Se 0.00000 0.66851 0.66851 1.00000
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