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Mg4Se3

Alexandria ALEX

Alex-ID: agm005485200 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg4Se3
Alex-ID
agm005485200
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
164.99
ų
Cell a
11.6645
Å
Cell b
11.6645
Å
Cell c
11.6645
Å
α angle
161.19
°
β angle
161.19
°
γ angle
26.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Se3
Mg
4.00 · 57.1%
Se
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3895
eV/atom
Formation energy
-0.6894
eV/atom
Corrected total energy
-21.6763
eV
Raw total energy
-21.6763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
2.9050
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B4_23_spg139

Decomposition

MgSe Mg

Computed at

2023-03-17 23:46:57.709021

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: agm005485200).

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 agm005485200
data_agm005485200
_cell_length_a     11.66452
_cell_length_b     11.66452
_cell_length_c     11.66452
_cell_angle_alpha  161.18645
_cell_angle_beta   161.18645
_cell_angle_gamma  26.72873
_cell_volume       164.99394
_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 0.80732 0.80732 0.00000 1.00000
  Mg2 Mg 0.19268 0.19268 0.00000 1.00000
  Mg3 Mg 0.56211 0.56211 0.00000 1.00000
  Mg4 Mg 0.43789 0.43789 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.68198 0.68198 0.00000 1.00000
  Se3 Se 0.31802 0.31802 0.00000 1.00000
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