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MnZn2GeN4

Alexandria ALEX

Alex-ID: agm004872014 · Space group: I-42m (#121)

Basic Information

Formula
MnZn2GeN4
Alex-ID
agm004872014
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
93.33
ų
Cell a
4.5417
Å
Cell b
4.5417
Å
Cell c
5.5487
Å
α angle
114.16
°
β angle
114.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn2GeN4
Mn
1.00 · 12.5%
Zn
2.00 · 25.0%
Ge
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-0.2226
eV/atom
Corrected total energy
-49.9338
eV
Raw total energy
-49.9338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.5792
Total magnetisation
3.0025
μB

Additional Information

Prototype ID

ABC2D4_409_spg121

Decomposition

MnZn2N3 MnN ZnGeN2

Computed at

2023-01-27 21:23:30.816822

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: agm004872014).

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 agm004872014
data_agm004872014
_cell_length_a     4.54171
_cell_length_b     4.54171
_cell_length_c     5.54869
_cell_angle_alpha  114.15949
_cell_angle_beta   114.15949
_cell_angle_gamma  90.00074
_cell_volume       93.33257
_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 0.00004 0.00004 0.00008 1.00000
  Zn1 Zn 0.75003 0.25003 0.50007 1.00000
  Zn2 Zn 0.25003 0.75003 0.50007 1.00000
  Ge1 Ge 0.50004 0.50004 0.00007 1.00000
  N1 N 0.63826 0.63826 0.77701 1.00000
  N2 N 0.36182 0.86134 0.22315 1.00000
  N3 N 0.86134 0.36182 0.22315 1.00000
  N4 N 0.13874 0.13874 0.77700 1.00000
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