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Mn(NiSe2)2

Alexandria ALEX

Alex-ID: agm002162467 · Space group: C2/m (#12)

Basic Information

Formula
Mn(NiSe2)2
Alex-ID
agm002162467
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.41
ų
Cell a
3.6306
Å
Cell b
6.2646
Å
Cell c
6.4287
Å
α angle
117.92
°
β angle
106.43
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(NiSe2)2
Ni
2.00 · 28.6%
Mn
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.3208
eV/atom
Corrected total energy
-36.9456
eV
Raw total energy
-36.9456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.8401
Total magnetisation
2.5374
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

MnNi3Se4 MnSe2 Ni3Se4

Computed at

2018-05-29 23:33:34

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: agm002162467).

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 agm002162467
data_agm002162467
_cell_length_a     3.63061
_cell_length_b     6.26462
_cell_length_c     6.42867
_cell_angle_alpha  117.92284
_cell_angle_beta   106.42876
_cell_angle_gamma  89.97326
_cell_volume       122.40739
_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
  Ni1 Ni 0.25949 0.28485 0.51900 1.00000
  Ni2 Ni 0.74051 0.71515 0.48100 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.12172 0.45703 0.24332 1.00000
  Se2 Se 0.87828 0.54297 0.75668 1.00000
  Se3 Se 0.36505 0.02861 0.72991 1.00000
  Se4 Se 0.63495 0.97139 0.27009 1.00000
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