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VZn2GeN4

Alexandria ALEX

Alex-ID: agm004872016 · Space group: I-42m (#121)

Basic Information

Formula
VZn2GeN4
Alex-ID
agm004872016
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
94.27
ų
Cell a
4.5483
Å
Cell b
4.5483
Å
Cell c
5.5775
Å
α angle
114.06
°
β angle
114.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZn2GeN4
V
1.00 · 12.5%
Zn
2.00 · 25.0%
Ge
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.4609
eV/atom
Corrected total energy
-51.7896
eV
Raw total energy
-51.7896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2758
eV
DOS at Fermi level
1.8680
Total magnetisation
1.0049
μB

Additional Information

Prototype ID

ABC2D4_409_spg121

Decomposition

VZn2N3 ZnGeN2 VN

Computed at

2023-01-27 22:42:54.919282

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: agm004872016).

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 agm004872016
data_agm004872016
_cell_length_a     4.54827
_cell_length_b     4.54827
_cell_length_c     5.57755
_cell_angle_alpha  114.06283
_cell_angle_beta   114.06283
_cell_angle_gamma  90.00144
_cell_volume       94.26653
_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
  V1 V 0.50004 0.50004 0.00008 1.00000
  Zn1 Zn 0.75004 0.25004 0.50007 1.00000
  Zn2 Zn 0.25004 0.75004 0.50007 1.00000
  Ge1 Ge 0.00004 0.00004 0.00008 1.00000
  N1 N 0.63873 0.63873 0.77669 1.00000
  N2 N 0.36134 0.86211 0.22345 1.00000
  N3 N 0.86211 0.36134 0.22345 1.00000
  N4 N 0.13796 0.13796 0.77670 1.00000
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