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MnSeSN

Alexandria ALEX

Alex-ID: agm002107464 · Space group: Cm (#8)

Basic Information

Formula
MnSeSN
Alex-ID
agm002107464
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
76.60
ų
Cell a
2.9772
Å
Cell b
4.5402
Å
Cell c
6.2493
Å
α angle
76.10
°
β angle
77.60
°
γ angle
70.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSeSN
Mn
1.00 · 25.0%
Se
1.00 · 25.0%
S
1.00 · 25.0%
N
1.00 · 25.0%

Energy & Stability

Energy above hull
0.4573
eV/atom
Formation energy
-0.1754
eV/atom
Corrected total energy
-25.4419
eV
Raw total energy
-24.7784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
2.4010
Total magnetisation
2.6815
μB

Additional Information

Prototype ID

ABCD_1317_spg8

Decomposition

Mn(SeN)2 MnS2

Computed at

2021-11-12 10:37:23.976700

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: agm002107464).

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 agm002107464
data_agm002107464
_cell_length_a     2.97721
_cell_length_b     4.54018
_cell_length_c     6.24933
_cell_angle_alpha  76.09620
_cell_angle_beta   77.60153
_cell_angle_gamma  70.83266
_cell_volume       76.59760
_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 0.64826 0.31538 0.49458 1.00000
  Se1 Se 0.52445 0.82664 0.20187 1.00000
  S1 S 0.96923 0.45647 0.73372 1.00000
  N1 N 0.30013 0.13496 0.35781 1.00000
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