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VZn2N3

Alexandria ALEX

Alex-ID: agm003273632 · Space group: Cmc2_1 (#36)

Basic Information

Formula
VZn2N3
Alex-ID
agm003273632
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
142.38
ų
Cell a
5.2919
Å
Cell b
5.5547
Å
Cell c
5.5547
Å
α angle
60.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZn2N3
V
2.00 · 16.7%
Zn
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5850
eV/atom
Corrected total energy
-78.0851
eV
Raw total energy
-78.0851
eV

Electronic Structure

Indirect band gap
1.2287
eV
Direct band gap
1.3486
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_42_spg36

Decomposition

VZn2N3

Computed at

2022-01-13 22:01:03

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: agm003273632).

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 agm003273632
data_agm003273632
_cell_length_a     5.29191
_cell_length_b     5.55466
_cell_length_c     5.55466
_cell_angle_alpha  60.69333
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.38069
_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 0.46147 0.16205 0.83795 1.00000
  V2 V 0.96147 0.83795 0.16205 1.00000
  Zn1 Zn 0.97328 0.16920 0.49784 1.00000
  Zn2 Zn 0.97328 0.50216 0.83080 1.00000
  Zn3 Zn 0.47328 0.83080 0.50216 1.00000
  Zn4 Zn 0.47328 0.49784 0.16920 1.00000
  N1 N 0.35974 0.16722 0.52853 1.00000
  N2 N 0.35974 0.47147 0.83278 1.00000
  N3 N 0.85974 0.83278 0.47147 1.00000
  N4 N 0.85974 0.52853 0.16722 1.00000
  N5 N 0.81686 0.14486 0.85514 1.00000
  N6 N 0.31686 0.85514 0.14486 1.00000
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