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Mg2SeCl2

Alexandria ALEX

Alex-ID: agm035588682 · Space group: R-3m (#166)

Basic Information

Formula
Mg2SeCl2
Alex-ID
agm035588682
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.80
ų
Cell a
10.0489
Å
Cell b
10.0489
Å
Cell c
10.0489
Å
α angle
21.72
°
β angle
21.72
°
γ angle
21.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2SeCl2
Mg
2.00 · 40.0%
Se
1.00 · 20.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-1.8315
eV/atom
Corrected total energy
-18.3448
eV
Raw total energy
-18.3448
eV

Electronic Structure

Indirect band gap
2.9579
eV
Direct band gap
2.9579
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_407_spg12

Decomposition

MgSe MgCl2

Computed at

2025-04-15 01:44:35

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: agm035588682).

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 agm035588682
data_agm035588682
_cell_length_a     10.04886
_cell_length_b     10.04886
_cell_length_c     10.04886
_cell_angle_alpha  21.72060
_cell_angle_beta   21.72060
_cell_angle_gamma  21.72060
_cell_volume       121.79878
_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 0.88854 0.88854 0.88854 1.00000
  Mg2 Mg 0.11146 0.11146 0.11146 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.73305 0.73305 0.73305 1.00000
  Cl2 Cl 0.26695 0.26695 0.26695 1.00000
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