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Mn2Se

Alexandria ALEX

Alex-ID: agm005509374 · Space group: I4_1/amd (#141)

Basic Information

Formula
Mn2Se
Alex-ID
agm005509374
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
177.30
ų
Cell a
13.1828
Å
Cell b
13.1828
Å
Cell c
13.1828
Å
α angle
163.85
°
β angle
163.85
°
γ angle
22.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Se
Mn
8.00 · 66.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3723
eV/atom
Formation energy
0.1008
eV/atom
Corrected total energy
-86.1092
eV
Raw total energy
-86.1092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.4981
Total magnetisation
23.8038
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

MnSe Mn

Computed at

2023-04-19 15:23:28

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: agm005509374).

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 agm005509374
data_agm005509374
_cell_length_a     13.18282
_cell_length_b     13.18282
_cell_length_c     13.18282
_cell_angle_alpha  163.84620
_cell_angle_beta   163.84620
_cell_angle_gamma  22.92192
_cell_volume       177.29776
_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 0.75105 0.75105 1.00000 1.00000
  Mn2 Mn 0.24895 0.24895 0.00000 1.00000
  Mn3 Mn 0.00105 0.50105 0.50000 1.00000
  Mn4 Mn 0.49895 0.99895 0.50000 1.00000
  Mn5 Mn 0.58071 0.58071 0.00000 1.00000
  Mn6 Mn 0.41929 0.41929 0.00000 1.00000
  Mn7 Mn 0.83071 0.33071 0.50000 1.00000
  Mn8 Mn 0.66929 0.16929 0.50000 1.00000
  Se1 Se 0.93162 0.93162 0.00000 1.00000
  Se2 Se 0.06838 0.06838 0.00000 1.00000
  Se3 Se 0.18162 0.68162 0.50000 1.00000
  Se4 Se 0.31838 0.81838 0.50000 1.00000
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