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Mn(ZnN)2

Alexandria ALEX

Alex-ID: agm005506358 · Space group: C2/m (#12)

Basic Information

Formula
Mn(ZnN)2
Alex-ID
agm005506358
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.65
ų
Cell a
6.2061
Å
Cell b
6.2061
Å
Cell c
7.5630
Å
α angle
56.12
°
β angle
56.12
°
γ angle
33.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(ZnN)2
Mn
2.00 · 20.0%
Zn
4.00 · 40.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-0.0460
eV/atom
Corrected total energy
-55.7218
eV
Raw total energy
-55.7218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
1.8641
Total magnetisation
5.9952
μB

Additional Information

Prototype ID

AB2C2_1069_spg12

Decomposition

MnZn2N3 Zn MnN

Computed at

2023-03-20 11:44:06.274075

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: agm005506358).

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 agm005506358
data_agm005506358
_cell_length_a     6.20607
_cell_length_b     6.20607
_cell_length_c     7.56303
_cell_angle_alpha  56.12166
_cell_angle_beta   56.12166
_cell_angle_gamma  33.17321
_cell_volume       129.65370
_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 0.36941 0.36941 0.11982 1.00000
  Mn2 Mn 0.63059 0.63059 0.88018 1.00000
  Zn1 Zn 0.66418 0.66418 0.21558 1.00000
  Zn2 Zn 0.33582 0.33582 0.78442 1.00000
  Zn3 Zn 0.07558 0.07558 0.64078 1.00000
  Zn4 Zn 0.92442 0.92442 0.35922 1.00000
  N1 N 0.17736 0.17736 0.32519 1.00000
  N2 N 0.82264 0.82264 0.67481 1.00000
  N3 N 0.49469 0.49469 0.19800 1.00000
  N4 N 0.50531 0.50531 0.80200 1.00000
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