Navigation

HEAS Data Platform · Materials Science Database

MnNiPSeN

Alexandria ALEX

Alex-ID: agm002105697 · Space group: Cm (#8)

Basic Information

Formula
MnNiPSeN
Alex-ID
agm002105697
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
144.80
ų
Cell a
4.2070
Å
Cell b
2.9573
Å
Cell c
11.9665
Å
α angle
90.00
°
β angle
103.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNiPSeN
Mn
2.00 · 20.0%
Ni
2.00 · 20.0%
P
2.00 · 20.0%
Se
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2834
eV/atom
Formation energy
-0.2175
eV/atom
Corrected total energy
-65.7880
eV
Raw total energy
-65.7880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0521
eV
DOS at Fermi level
4.6202
Total magnetisation
5.1924
μB

Additional Information

Prototype ID

ABCDE_1245_spg8

Decomposition

MnNiP MnN MnSe2 P3N5 Ni2P

Computed at

2021-11-12 08:57:40.010928

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: agm002105697).

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 agm002105697
data_agm002105697
_cell_length_a     4.20698
_cell_length_b     2.95725
_cell_length_c     11.96654
_cell_angle_alpha  90.00000
_cell_angle_beta   103.44526
_cell_angle_gamma  90.00000
_cell_volume       144.79662
_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 0.10631 0.00000 0.67119 1.00000
  Mn2 Mn 0.10631 0.50000 0.17119 1.00000
  Ni1 Ni 0.68378 0.00000 0.44070 1.00000
  Ni2 Ni 0.68378 0.50000 0.94070 1.00000
  P1 P 0.66250 0.00000 0.07036 1.00000
  P2 P 0.66250 0.50000 0.57036 1.00000
  Se1 Se 0.11656 0.00000 0.34089 1.00000
  Se2 Se 0.11656 0.50000 0.84089 1.00000
  N1 N 0.34570 0.00000 0.12574 1.00000
  N2 N 0.34570 0.50000 0.62574 1.00000
Get direct link