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MnSeN

Alexandria ALEX

Alex-ID: agm005645366 · Space group: P2_1/c (#14)

Basic Information

Formula
MnSeN
Alex-ID
agm005645366
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
295.50
ų
Cell a
3.6374
Å
Cell b
7.2560
Å
Cell c
11.1969
Å
α angle
89.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSeN
Mn
4.00 · 33.3%
Se
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-0.3098
eV/atom
Corrected total energy
-86.1676
eV
Raw total energy
-86.1676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
3.0041
Total magnetisation
18.1099
μB

Additional Information

Prototype ID

ABC_8412_spg14

Decomposition

MnSe2 Mn(SeN)2 MnN

Computed at

2023-06-18 03:32:59.215798

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: agm005645366).

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 agm005645366
data_agm005645366
_cell_length_a     3.63743
_cell_length_b     7.25595
_cell_length_c     11.19687
_cell_angle_alpha  89.38806
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.50215
_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 0.75003 0.37639 0.40470 1.00000
  Mn2 Mn 0.25003 0.12361 0.59530 1.00000
  Mn3 Mn 0.24997 0.62361 0.59530 1.00000
  Mn4 Mn 0.74997 0.87639 0.40470 1.00000
  Se1 Se 0.74985 0.37282 0.64268 1.00000
  Se2 Se 0.24985 0.12718 0.35732 1.00000
  Se3 Se 0.25015 0.62718 0.35732 1.00000
  Se4 Se 0.75015 0.87282 0.64268 1.00000
  N1 N 0.44988 0.04630 0.96352 1.00000
  N2 N 0.94988 0.45370 0.03648 1.00000
  N3 N 0.55012 0.95370 0.03648 1.00000
  N4 N 0.05012 0.54630 0.96352 1.00000
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