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Zn2CrGeN4

Alexandria ALEX

Alex-ID: agm004872018 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Zn2CrGeN4
Alex-ID
agm004872018
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
93.17
ų
Cell a
4.4949
Å
Cell b
4.4949
Å
Cell c
5.6007
Å
α angle
113.66
°
β angle
113.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2CrGeN4
Zn
2.00 · 25.0%
Cr
1.00 · 12.5%
Ge
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-0.3090
eV/atom
Corrected total energy
-51.0793
eV
Raw total energy
-51.0793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2689
eV
DOS at Fermi level
1.2921
Total magnetisation
2.0067
μB

Additional Information

Prototype ID

ABC2D4_409_spg121

Decomposition

Zn3CrN4 ZnGeN2 CrN

Computed at

2023-01-27 20:58:41.986223

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: agm004872018).

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 agm004872018
data_agm004872018
_cell_length_a     4.49492
_cell_length_b     4.49492
_cell_length_c     5.60070
_cell_angle_alpha  113.65843
_cell_angle_beta   113.65843
_cell_angle_gamma  90.00033
_cell_volume       93.17152
_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
  Zn1 Zn 0.75004 0.25003 0.50007 1.00000
  Zn2 Zn 0.25003 0.75004 0.50007 1.00000
  Cr1 Cr 0.50005 0.50005 0.00011 1.00000
  Ge1 Ge 0.00003 0.00003 0.00005 1.00000
  N1 N 0.63649 0.63649 0.77595 1.00000
  N2 N 0.36356 0.86063 0.22419 1.00000
  N3 N 0.86063 0.36356 0.22419 1.00000
  N4 N 0.13946 0.13946 0.77595 1.00000
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