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Mn8Zn6N

Alexandria ALEX

Alex-ID: agm072987142 · Space group: R-3 (#148)

Basic Information

Formula
Mn8Zn6N
Alex-ID
agm072987142
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
191.58
ų
Cell a
5.9984
Å
Cell b
5.9984
Å
Cell c
5.9984
Å
α angle
72.73
°
β angle
72.73
°
γ angle
72.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn8Zn6N
Mn
8.00 · 53.3%
Zn
6.00 · 40.0%
N
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-89.0159
eV
Raw total energy
-89.0159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7214
Total magnetisation
20.7463
μB

Additional Information

Prototype ID

AB6C8_344_spg148

Decomposition

MnZn3 Mn3Zn2N Mn

Computed at

2024-10-06 23:12:17.786307

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: agm072987142).

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 agm072987142
data_agm072987142
_cell_length_a     5.99842
_cell_length_b     5.99842
_cell_length_c     5.99842
_cell_angle_alpha  72.72787
_cell_angle_beta   72.72787
_cell_angle_gamma  72.72787
_cell_volume       191.57617
_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 0.25354 0.25354 0.25354 1.00000
  Mn2 Mn 0.74646 0.74646 0.74646 1.00000
  Mn3 Mn 0.89198 0.04962 0.32573 1.00000
  Mn4 Mn 0.32573 0.89198 0.04962 1.00000
  Mn5 Mn 0.04962 0.32573 0.89198 1.00000
  Mn6 Mn 0.10802 0.95038 0.67427 1.00000
  Mn7 Mn 0.67427 0.10802 0.95038 1.00000
  Mn8 Mn 0.95038 0.67427 0.10802 1.00000
  Zn1 Zn 0.17057 0.61130 0.46198 1.00000
  Zn2 Zn 0.46198 0.17057 0.61130 1.00000
  Zn3 Zn 0.61130 0.46198 0.17057 1.00000
  Zn4 Zn 0.82943 0.38870 0.53802 1.00000
  Zn5 Zn 0.53802 0.82943 0.38870 1.00000
  Zn6 Zn 0.38870 0.53802 0.82943 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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