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MnZn5N4

Alexandria ALEX

Alex-ID: agm005281707 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
MnZn5N4
Alex-ID
agm005281707
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
264.58
ų
Cell a
4.8145
Å
Cell b
5.9729
Å
Cell c
9.2008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn5N4
Mn
2.00 · 10.0%
Zn
10.00 · 50.0%
N
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
0.0314
eV/atom
Corrected total energy
-94.1129
eV
Raw total energy
-94.1128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0760
eV
DOS at Fermi level
4.3136
Total magnetisation
5.9462
μB

Additional Information

Prototype ID

AB4C5_93_spg59

Decomposition

MnZn3N4 Zn

Computed at

2023-05-08 06:39:06.497541

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: agm005281707).

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 agm005281707
data_agm005281707
_cell_length_a     4.81447
_cell_length_b     5.97288
_cell_length_c     9.20081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.58126
_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 0.20946 0.00000 0.50000 1.00000
  Mn2 Mn 0.79054 0.50000 0.00000 1.00000
  Zn1 Zn 0.67817 0.27135 0.35319 1.00000
  Zn2 Zn 0.67817 0.27135 0.64681 1.00000
  Zn3 Zn 0.67817 0.72865 0.35319 1.00000
  Zn4 Zn 0.67817 0.72865 0.64681 1.00000
  Zn5 Zn 0.32183 0.22865 0.14681 1.00000
  Zn6 Zn 0.32183 0.22865 0.85319 1.00000
  Zn7 Zn 0.32183 0.77135 0.14681 1.00000
  Zn8 Zn 0.32183 0.77135 0.85319 1.00000
  Zn9 Zn 0.24198 0.50000 0.50000 1.00000
  Zn10 Zn 0.75802 0.00000 0.00000 1.00000
  N1 N 0.97702 0.75638 0.50000 1.00000
  N2 N 0.97702 0.24362 0.50000 1.00000
  N3 N 0.02298 0.74362 0.00000 1.00000
  N4 N 0.02298 0.25638 0.00000 1.00000
  N5 N 0.59080 0.50000 0.18545 1.00000
  N6 N 0.59080 0.50000 0.81455 1.00000
  N7 N 0.40920 0.00000 0.31455 1.00000
  N8 N 0.40920 0.00000 0.68545 1.00000
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