Navigation

HEAS Data Platform · Materials Science Database

Zr(ZnN)4

Alexandria ALEX

Alex-ID: agm006046540 · Space group: Cmcm (#63)

Basic Information

Formula
Zr(ZnN)4
Alex-ID
agm006046540
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
231.51
ų
Cell a
5.8454
Å
Cell b
5.8454
Å
Cell c
6.8331
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(ZnN)4
Zr
2.00 · 11.1%
Zn
8.00 · 44.4%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.4252
eV/atom
Corrected total energy
-98.5961
eV
Raw total energy
-98.5961
eV

Electronic Structure

Indirect band gap
0.7859
eV
Direct band gap
0.9755
eV
DOS at Fermi level
-0.0331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_25_spg63

Decomposition

Zn3N2 ZrZnN2

Computed at

2023-08-10 23:35:40.504634

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: agm006046540).

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 agm006046540
data_agm006046540
_cell_length_a     5.84542
_cell_length_b     5.84542
_cell_length_c     6.83306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.45426
_cell_volume       231.50547
_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
  Zr1 Zr 0.34732 0.34732 0.75000 1.00000
  Zr2 Zr 0.65268 0.65268 0.25000 1.00000
  Zn1 Zn 0.15783 0.84217 0.50000 1.00000
  Zn2 Zn 0.15783 0.84217 0.00000 1.00000
  Zn3 Zn 0.58405 0.87511 0.75000 1.00000
  Zn4 Zn 0.12489 0.41595 0.25000 1.00000
  Zn5 Zn 0.87511 0.58405 0.75000 1.00000
  Zn6 Zn 0.41595 0.12489 0.25000 1.00000
  Zn7 Zn 0.84217 0.15783 0.00000 1.00000
  Zn8 Zn 0.84217 0.15783 0.50000 1.00000
  N1 N 0.26414 0.69202 0.75000 1.00000
  N2 N 0.30798 0.73586 0.25000 1.00000
  N3 N 0.20746 0.20746 0.48826 1.00000
  N4 N 0.20746 0.20746 0.01174 1.00000
  N5 N 0.79254 0.79254 0.51174 1.00000
  N6 N 0.79254 0.79254 0.98826 1.00000
  N7 N 0.73586 0.30798 0.25000 1.00000
  N8 N 0.69202 0.26414 0.75000 1.00000
Get direct link