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YHf(WN3)2

Alexandria ALEX

Alex-ID: agm016983041 · Space group: C2/c (#15)

Basic Information

Formula
YHf(WN3)2
Alex-ID
agm016983041
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
295.82
ų
Cell a
7.2997
Å
Cell b
7.2997
Å
Cell c
6.0590
Å
α angle
73.53
°
β angle
106.47
°
γ angle
99.14
°

Composition

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

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-1.1631
eV/atom
Corrected total energy
-203.3364
eV
Raw total energy
-203.3364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

Hf3N4 W2N3 YWN3 N2

Computed at

2024-12-22 13:23:53

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: agm016983041).

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 agm016983041
data_agm016983041
_cell_length_a     7.29970
_cell_length_b     7.29970
_cell_length_c     6.05904
_cell_angle_alpha  73.52874
_cell_angle_beta   106.47126
_cell_angle_gamma  99.14165
_cell_volume       295.82064
_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 0.71622 0.71622 0.25000 1.00000
  Y2 Y 0.28378 0.28378 0.75000 1.00000
  Hf1 Hf 0.08787 0.08787 0.25000 1.00000
  Hf2 Hf 0.91213 0.91213 0.75000 1.00000
  W1 W 0.19763 0.61933 0.26021 1.00000
  W2 W 0.61933 0.19763 0.23979 1.00000
  W3 W 0.80237 0.38067 0.73979 1.00000
  W4 W 0.38067 0.80237 0.76021 1.00000
  N1 N 0.00737 0.80028 0.14328 1.00000
  N2 N 0.80028 0.00737 0.35672 1.00000
  N3 N 0.99263 0.19972 0.85672 1.00000
  N4 N 0.19972 0.99263 0.64328 1.00000
  N5 N 0.10999 0.36476 0.30818 1.00000
  N6 N 0.36476 0.10999 0.19182 1.00000
  N7 N 0.89001 0.63524 0.69182 1.00000
  N8 N 0.63524 0.89001 0.80818 1.00000
  N9 N 0.37837 0.66219 0.07268 1.00000
  N10 N 0.66219 0.37837 0.42732 1.00000
  N11 N 0.62163 0.33781 0.92732 1.00000
  N12 N 0.33781 0.62163 0.57268 1.00000
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