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Mn3(Se2O)2

Alexandria ALEX

Alex-ID: agm005652867 · Space group: P-6m2 (#187)

Basic Information

Formula
Mn3(Se2O)2
Alex-ID
agm005652867
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
205.63
ų
Cell a
3.3644
Å
Cell b
3.3644
Å
Cell c
20.9765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(Se2O)2
Mn
3.00 · 33.3%
Se
4.00 · 44.4%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.6047
eV/atom
Formation energy
-0.4224
eV/atom
Corrected total energy
-55.1892
eV
Raw total energy
-48.7421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.0395
Total magnetisation
9.2394
μB

Additional Information

Prototype ID

A2B3C4_148_spg187

Decomposition

Mn3O4 MnSe2 Se

Computed at

2023-06-27 19:42:42.861995

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: agm005652867).

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 agm005652867
data_agm005652867
_cell_length_a     3.36444
_cell_length_b     3.36444
_cell_length_c     20.97654
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.63169
_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
  Mn1 Mn 0.00000 0.00000 0.26381 1.00000
  Mn2 Mn 0.00000 0.00000 0.73619 1.00000
  Mn3 Mn 0.66667 0.33333 0.00000 1.00000
  Se1 Se 0.66667 0.33333 0.34345 1.00000
  Se2 Se 0.66667 0.33333 0.81536 1.00000
  Se3 Se 0.66667 0.33333 0.18464 1.00000
  Se4 Se 0.66667 0.33333 0.65655 1.00000
  O1 O 0.00000 0.00000 0.95058 1.00000
  O2 O 0.00000 0.00000 0.04942 1.00000
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