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MnNi3Se8

Alexandria ALEX

Alex-ID: agm071362476 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
MnNi3Se8
Alex-ID
agm071362476
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
998.49
ų
Cell a
9.9950
Å
Cell b
9.9950
Å
Cell c
9.9950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi3Se8
Mn
4.00 · 8.3%
Ni
12.00 · 25.0%
Se
32.00 · 66.7%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.2801
eV/atom
Corrected total energy
-231.2291
eV
Raw total energy
-231.2291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9010
Total magnetisation
10.9647
μB

Additional Information

Prototype ID

AB3C8_21_spg212

Decomposition

NiSe2 MnSe2

Computed at

2024-09-10 07:29:26.937173

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: agm071362476).

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 agm071362476
data_agm071362476
_cell_length_a     9.99496
_cell_length_b     9.99496
_cell_length_c     9.99496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       998.49010
_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 0.12500 0.12500 0.12500 1.00000
  Mn2 Mn 0.37500 0.87500 0.62500 1.00000
  Mn3 Mn 0.87500 0.62500 0.37500 1.00000
  Mn4 Mn 0.62500 0.37500 0.87500 1.00000
  Ni1 Ni 0.62500 0.87239 0.37761 1.00000
  Ni2 Ni 0.87500 0.12761 0.87761 1.00000
  Ni3 Ni 0.37500 0.37239 0.12239 1.00000
  Ni4 Ni 0.12500 0.62761 0.62239 1.00000
  Ni5 Ni 0.37761 0.62500 0.87239 1.00000
  Ni6 Ni 0.87761 0.87500 0.12761 1.00000
  Ni7 Ni 0.12239 0.37500 0.37239 1.00000
  Ni8 Ni 0.62239 0.12500 0.62761 1.00000
  Ni9 Ni 0.87239 0.37761 0.62500 1.00000
  Ni10 Ni 0.12761 0.87761 0.87500 1.00000
  Ni11 Ni 0.37239 0.12239 0.37500 1.00000
  Ni12 Ni 0.62761 0.62239 0.12500 1.00000
  Se1 Se 0.38349 0.88216 0.37931 1.00000
  Se2 Se 0.11651 0.11784 0.87931 1.00000
  Se3 Se 0.61651 0.38216 0.12069 1.00000
  Se4 Se 0.88349 0.61784 0.62069 1.00000
  Se5 Se 0.37931 0.38349 0.88216 1.00000
  Se6 Se 0.87931 0.11651 0.11784 1.00000
  Se7 Se 0.12069 0.61651 0.38216 1.00000
  Se8 Se 0.62069 0.88349 0.61784 1.00000
  Se9 Se 0.88216 0.37931 0.38349 1.00000
  Se10 Se 0.11784 0.87931 0.11651 1.00000
  Se11 Se 0.38216 0.12069 0.61651 1.00000
  Se12 Se 0.61784 0.62069 0.88349 1.00000
  Se13 Se 0.13216 0.13349 0.37069 1.00000
  Se14 Se 0.36784 0.86651 0.87069 1.00000
  Se15 Se 0.63216 0.36651 0.62931 1.00000
  Se16 Se 0.86784 0.63349 0.12931 1.00000
  Se17 Se 0.63349 0.12931 0.86784 1.00000
  Se18 Se 0.36651 0.62931 0.63216 1.00000
  Se19 Se 0.86651 0.87069 0.36784 1.00000
  Se20 Se 0.13349 0.37069 0.13216 1.00000
  Se21 Se 0.62931 0.63216 0.36651 1.00000
  Se22 Se 0.12931 0.86784 0.63349 1.00000
  Se23 Se 0.37069 0.13216 0.13349 1.00000
  Se24 Se 0.87069 0.36784 0.86651 1.00000
  Se25 Se 0.88925 0.88925 0.88925 1.00000
  Se26 Se 0.61075 0.11075 0.38925 1.00000
  Se27 Se 0.11075 0.38925 0.61075 1.00000
  Se28 Se 0.38925 0.61075 0.11075 1.00000
  Se29 Se 0.13925 0.63925 0.86075 1.00000
  Se30 Se 0.36075 0.36075 0.36075 1.00000
  Se31 Se 0.63925 0.86075 0.13925 1.00000
  Se32 Se 0.86075 0.13925 0.63925 1.00000
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