Navigation

HEAS Data Platform · Materials Science Database

YZr(WN3)2

Alexandria ALEX

Alex-ID: agm017733311 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
YZr(WN3)2
Alex-ID
agm017733311
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
311.29
ų
Cell a
7.4579
Å
Cell b
7.4579
Å
Cell c
6.3235
Å
α angle
70.47
°
β angle
109.53
°
γ angle
100.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZr(WN3)2
Y
2.00 · 10.0%
Zr
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-1.1001
eV/atom
Corrected total energy
-199.2667
eV
Raw total energy
-199.2667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_572_spg15

Decomposition

Zr3WN6 W2N3 YWN3

Computed at

2024-12-05 13:23:08

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: agm017733311).

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 agm017733311
data_agm017733311
_cell_length_a     7.45789
_cell_length_b     7.45789
_cell_length_c     6.32349
_cell_angle_alpha  70.46941
_cell_angle_beta   109.53059
_cell_angle_gamma  100.76317
_cell_volume       311.28937
_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 0.09942 0.09942 0.25000 1.00000
  Y2 Y 0.90058 0.90058 0.75000 1.00000
  Zr1 Zr 0.73062 0.73062 0.25000 1.00000
  Zr2 Zr 0.26938 0.26938 0.75000 1.00000
  W1 W 0.21399 0.62570 0.31820 1.00000
  W2 W 0.62570 0.21399 0.18180 1.00000
  W3 W 0.78601 0.37430 0.68180 1.00000
  W4 W 0.37430 0.78601 0.81820 1.00000
  N1 N 0.00540 0.78036 0.17493 1.00000
  N2 N 0.78036 0.00540 0.32507 1.00000
  N3 N 0.99460 0.21964 0.82507 1.00000
  N4 N 0.21964 0.99460 0.67493 1.00000
  N5 N 0.14052 0.37299 0.35404 1.00000
  N6 N 0.37299 0.14052 0.14596 1.00000
  N7 N 0.85948 0.62701 0.64596 1.00000
  N8 N 0.62701 0.85948 0.85404 1.00000
  N9 N 0.39838 0.69094 0.14563 1.00000
  N10 N 0.69094 0.39838 0.35437 1.00000
  N11 N 0.60162 0.30906 0.85437 1.00000
  N12 N 0.30906 0.60162 0.64563 1.00000
Get direct link