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MnSeCl

Alexandria ALEX

Alex-ID: agm005695719 · Space group: C2/m (#12)

Basic Information

Formula
MnSeCl
Alex-ID
agm005695719
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.02
ų
Cell a
3.5869
Å
Cell b
6.3901
Å
Cell c
6.8884
Å
α angle
101.73
°
β angle
105.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSeCl
Mn
2.00 · 33.3%
Se
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.8757
eV/atom
Corrected total energy
-33.0820
eV
Raw total energy
-33.0819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
0.9497
Total magnetisation
7.9985
μB

Additional Information

Prototype ID

ABC_274_spg12

Decomposition

MnSe2 MnCl2

Computed at

2023-06-17 04:48:12.794288

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: agm005695719).

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 agm005695719
data_agm005695719
_cell_length_a     3.58693
_cell_length_b     6.39011
_cell_length_c     6.88836
_cell_angle_alpha  101.73029
_cell_angle_beta   105.09151
_cell_angle_gamma  90.00000
_cell_volume       149.02392
_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 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.89593 0.12368 0.79186 1.00000
  Se2 Se 0.10407 0.87632 0.20814 1.00000
  Cl1 Cl 0.61295 0.40944 0.22590 1.00000
  Cl2 Cl 0.38705 0.59056 0.77410 1.00000
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