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Y3Zr2N4

Alexandria ALEX

Alex-ID: agm005692954 · Space group: P-3m1 (#164)

Basic Information

Formula
Y3Zr2N4
Alex-ID
agm005692954
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
138.99
ų
Cell a
3.3728
Å
Cell b
3.3728
Å
Cell c
14.1080
Å
α angle
90.03
°
β angle
89.97
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Zr2N4
Y
3.00 · 33.3%
Zr
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-1.6624
eV/atom
Corrected total energy
-83.2568
eV
Raw total energy
-83.2568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.3750
Total magnetisation
0.5118
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Y5ZrN6 Zr2N Y

Computed at

2023-06-30 21:00:50.111229

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: agm005692954).

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 agm005692954
data_agm005692954
_cell_length_a     3.37281
_cell_length_b     3.37281
_cell_length_c     14.10803
_cell_angle_alpha  90.03467
_cell_angle_beta   89.96532
_cell_angle_gamma  119.99996
_cell_volume       138.98943
_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 0.66601 0.33399 0.38522 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.33399 0.66601 0.61478 1.00000
  Zr1 Zr 0.66701 0.33299 0.80382 1.00000
  Zr2 Zr 0.33299 0.66701 0.19618 1.00000
  N1 N 0.33351 0.66649 0.89735 1.00000
  N2 N 0.99949 0.00051 0.28505 1.00000
  N3 N 0.00051 0.99949 0.71495 1.00000
  N4 N 0.66649 0.33351 0.10265 1.00000
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