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Zr2ZnN3

Alexandria ALEX

Alex-ID: agm005700501 · Space group: P-1 (#2)

Basic Information

Formula
Zr2ZnN3
Alex-ID
agm005700501
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
173.09
ų
Cell a
3.6913
Å
Cell b
6.7855
Å
Cell c
8.6235
Å
α angle
60.81
°
β angle
84.81
°
γ angle
67.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2ZnN3
Zr
4.00 · 33.3%
Zn
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3215
eV/atom
Formation energy
-1.0165
eV/atom
Corrected total energy
-96.6617
eV
Raw total energy
-96.6617
eV

Electronic Structure

Indirect band gap
0.2742
eV
Direct band gap
0.4679
eV
DOS at Fermi level
0.3450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2694_spg2

Decomposition

Zr3N4 ZrZnN2 Zn

Computed at

2023-08-23 23:33:50.295126

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: agm005700501).

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 agm005700501
data_agm005700501
_cell_length_a     3.69132
_cell_length_b     6.78554
_cell_length_c     8.62347
_cell_angle_alpha  60.80863
_cell_angle_beta   84.81251
_cell_angle_gamma  67.58183
_cell_volume       173.08701
_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 0.55500 0.19698 0.77652 1.00000
  Zr2 Zr 0.44500 0.80302 0.22348 1.00000
  Zr3 Zr 0.08000 0.25188 0.44372 1.00000
  Zr4 Zr 0.92000 0.74812 0.55628 1.00000
  Zn1 Zn 0.14944 0.63883 0.02154 1.00000
  Zn2 Zn 0.85056 0.36117 0.97846 1.00000
  N1 N 0.67325 0.08256 0.57994 1.00000
  N2 N 0.95553 0.35015 0.66133 1.00000
  N3 N 0.27956 0.49541 0.84678 1.00000
  N4 N 0.72044 0.50459 0.15322 1.00000
  N5 N 0.04447 0.64985 0.33867 1.00000
  N6 N 0.32675 0.91744 0.42006 1.00000
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