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YZr2N3

Alexandria ALEX

Alex-ID: agm005644103 · Space group: I4/mmm (#139)

Basic Information

Formula
YZr2N3
Alex-ID
agm005644103
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
78.17
ų
Cell a
3.3276
Å
Cell b
3.3276
Å
Cell c
7.4415
Å
α angle
102.93
°
β angle
102.93
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZr2N3
Y
1.00 · 16.7%
Zr
2.00 · 33.3%
N
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-1.8601
eV/atom
Corrected total energy
-58.5771
eV
Raw total energy
-58.5771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
1.1920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

YZr4N5 YZrN2

Computed at

2023-08-23 23:06:52.030010

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: agm005644103).

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 agm005644103
data_agm005644103
_cell_length_a     3.32757
_cell_length_b     3.32757
_cell_length_c     7.44147
_cell_angle_alpha  102.92628
_cell_angle_beta   102.92644
_cell_angle_gamma  89.97092
_cell_volume       78.16772
_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
  Y1 Y 0.43418 0.43578 0.87396 1.00000
  Zr1 Zr 0.10217 0.10357 0.20979 1.00000
  Zr2 Zr 0.76635 0.76775 0.53815 1.00000
  N1 N 0.93414 0.93577 0.87393 1.00000
  N2 N 0.26393 0.26528 0.53326 1.00000
  N3 N 0.60459 0.60597 0.21465 1.00000
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