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Mn2Si(BiN2)3

Alexandria ALEX

Alex-ID: agm040894861 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Si(BiN2)3
Alex-ID
agm040894861
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.33
ų
Cell a
5.3857
Å
Cell b
5.3857
Å
Cell c
6.7862
Å
α angle
97.61
°
β angle
97.61
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Si(BiN2)3
Mn
2.00 · 16.7%
Si
1.00 · 8.3%
Bi
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5594
eV/atom
Formation energy
0.0888
eV/atom
Corrected total energy
-82.0547
eV
Raw total energy
-82.0547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
5.2407
Total magnetisation
4.6200
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

MnN Si3N4 Bi BiN

Computed at

2024-10-22 15:53:40.935796

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: agm040894861).

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 agm040894861
data_agm040894861
_cell_length_a     5.38568
_cell_length_b     5.38568
_cell_length_c     6.78620
_cell_angle_alpha  97.60673
_cell_angle_beta   97.60673
_cell_angle_gamma  120.02836
_cell_volume       164.33141
_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 0.66677 0.33323 0.50000 1.00000
  Mn2 Mn 0.33323 0.66677 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.83373 0.16627 0.00000 1.00000
  Bi2 Bi 0.16627 0.83373 0.00000 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
  N1 N 0.72776 0.04647 0.63837 1.00000
  N2 N 0.63570 0.63570 0.36169 1.00000
  N3 N 0.27224 0.95353 0.36163 1.00000
  N4 N 0.04647 0.72776 0.63837 1.00000
  N5 N 0.36430 0.36430 0.63831 1.00000
  N6 N 0.95353 0.27224 0.36163 1.00000
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