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Zr2GaN3

Alexandria ALEX

Alex-ID: agm005257225 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Zr2GaN3
Alex-ID
agm005257225
Elements
3
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
335.01
ų
Cell a
6.1758
Å
Cell b
6.1758
Å
Cell c
10.3313
Å
α angle
83.75
°
β angle
83.75
°
γ angle
119.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2GaN3
Zr
8.00 · 33.3%
Ga
4.00 · 16.7%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.3441
eV/atom
Formation energy
-1.1283
eV/atom
Corrected total energy
-203.0116
eV
Raw total energy
-203.0116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0600
eV
DOS at Fermi level
3.4761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_614_spg15

Decomposition

GaN ZrN

Computed at

2023-05-09 20:16:34.073512

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: agm005257225).

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 agm005257225
data_agm005257225
_cell_length_a     6.17585
_cell_length_b     6.17585
_cell_length_c     10.33130
_cell_angle_alpha  83.74595
_cell_angle_beta   83.74595
_cell_angle_gamma  119.45512
_cell_volume       335.00575
_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 0.85670 0.61944 0.79629 1.00000
  Zr2 Zr 0.38056 0.14330 0.70371 1.00000
  Zr3 Zr 0.14330 0.38056 0.20371 1.00000
  Zr4 Zr 0.61944 0.85670 0.29629 1.00000
  Zr5 Zr 0.97682 0.22532 0.56112 1.00000
  Zr6 Zr 0.77468 0.02318 0.93888 1.00000
  Zr7 Zr 0.02318 0.77468 0.43888 1.00000
  Zr8 Zr 0.22532 0.97682 0.06112 1.00000
  Ga1 Ga 0.43458 0.64482 0.61761 1.00000
  Ga2 Ga 0.35518 0.56542 0.88239 1.00000
  Ga3 Ga 0.56542 0.35518 0.38239 1.00000
  Ga4 Ga 0.64482 0.43458 0.11761 1.00000
  N1 N 0.24944 0.75056 0.75000 1.00000
  N2 N 0.75056 0.24944 0.25000 1.00000
  N3 N 0.78798 0.43648 0.60698 1.00000
  N4 N 0.56352 0.21202 0.89302 1.00000
  N5 N 0.21202 0.56352 0.39302 1.00000
  N6 N 0.43648 0.78798 0.10698 1.00000
  N7 N 0.90267 0.72435 0.99470 1.00000
  N8 N 0.27565 0.09733 0.50530 1.00000
  N9 N 0.09733 0.27565 0.00530 1.00000
  N10 N 0.72435 0.90267 0.49470 1.00000
  N11 N 0.97149 0.02851 0.75000 1.00000
  N12 N 0.02851 0.97149 0.25000 1.00000
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