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Mg2Fe2Se5

Alexandria ALEX

Alex-ID: agm002159684 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg2Fe2Se5
Alex-ID
agm002159684
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
200.88
ų
Cell a
3.8032
Å
Cell b
3.8032
Å
Cell c
16.0359
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Fe2Se5
Mg
2.00 · 22.2%
Fe
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2582
eV/atom
Formation energy
-0.4782
eV/atom
Corrected total energy
-41.8716
eV
Raw total energy
-41.8716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
6.4503
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_8_spg164

Decomposition

FeSe FeSe2 MgSe

Computed at

2018-06-06 09:43:11

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: agm002159684).

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 agm002159684
data_agm002159684
_cell_length_a     3.80324
_cell_length_b     3.80324
_cell_length_c     16.03590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       200.87718
_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 0.66667 0.33333 0.39841 1.00000
  Mg2 Mg 0.33333 0.66667 0.60159 1.00000
  Fe1 Fe 0.66667 0.33333 0.83587 1.00000
  Fe2 Fe 0.33333 0.66667 0.16413 1.00000
  Se1 Se 0.33333 0.66667 0.87661 1.00000
  Se2 Se 0.66667 0.33333 0.12339 1.00000
  Se3 Se 0.33333 0.66667 0.30459 1.00000
  Se4 Se 0.66667 0.33333 0.69541 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
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