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Mn2Se

Alexandria ALEX

Alex-ID: agm005456423 · Space group: Cmcm (#63)

Basic Information

Formula
Mn2Se
Alex-ID
agm005456423
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
83.02
ų
Cell a
4.5565
Å
Cell b
4.5565
Å
Cell c
4.1682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Se
Mn
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4164
eV/atom
Formation energy
0.1449
eV/atom
Corrected total energy
-42.7900
eV
Raw total energy
-42.7900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
5.5562
Total magnetisation
8.1980
μB

Additional Information

Prototype ID

AB2_310_spg63

Decomposition

MnSe Mn

Computed at

2023-03-21 13:20:46.695926

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: agm005456423).

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 agm005456423
data_agm005456423
_cell_length_a     4.55654
_cell_length_b     4.55654
_cell_length_c     4.16822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.40421
_cell_volume       83.01810
_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 0.81902 0.45150 0.25000 1.00000
  Mn2 Mn 0.18098 0.54850 0.75000 1.00000
  Mn3 Mn 0.45150 0.81902 0.25000 1.00000
  Mn4 Mn 0.54850 0.18098 0.75000 1.00000
  Se1 Se 0.24041 0.24041 0.25000 1.00000
  Se2 Se 0.75959 0.75959 0.75000 1.00000
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