Navigation

HEAS Data Platform · Materials Science Database

Li6MgSe4

Alexandria ALEX

Alex-ID: agm086532797 · Space group: P-42m (#111)

Basic Information

Formula
Li6MgSe4
Alex-ID
agm086532797
Elements
3
Sites
11
Space group
P-42m (#111)
Crystal system
tetragonal
Volume
222.11
ų
Cell a
6.0783
Å
Cell b
6.0783
Å
Cell c
6.0119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6MgSe4
Li
6.00 · 54.5%
Mg
1.00 · 9.1%
Se
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-1.2154
eV/atom
Corrected total energy
-40.4094
eV
Raw total energy
-40.4094
eV

Electronic Structure

Indirect band gap
2.9120
eV
Direct band gap
2.9120
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_412_spg8

Decomposition

MgSe Li2Se

Computed at

2025-03-16 06:55:16

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: agm086532797).

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 agm086532797
data_agm086532797
_cell_length_a     6.07826
_cell_length_b     6.07826
_cell_length_c     6.01189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.11074
_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
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.00000 0.50000 0.50000 1.00000
  Li5 Li 0.50000 0.50000 0.00000 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.25577 0.25577 0.24793 1.00000
  Se2 Se 0.74423 0.74423 0.24793 1.00000
  Se3 Se 0.25577 0.74423 0.75207 1.00000
  Se4 Se 0.74423 0.25577 0.75207 1.00000
Get direct link