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HoZr(WN3)2

Alexandria ALEX

Alex-ID: agm017288674 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
HoZr(WN3)2
Alex-ID
agm017288674
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
300.67
ų
Cell a
7.3481
Å
Cell b
7.3481
Å
Cell c
6.0998
Å
α angle
73.18
°
β angle
106.82
°
γ angle
99.33
°

Composition

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

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-1.1329
eV/atom
Corrected total energy
-196.1538
eV
Raw total energy
-196.1538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4311
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_83_spg5

Decomposition

Zr3WN6 W2N3 HoWN3

Computed at

2024-12-03 13:26:42

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: agm017288674).

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 agm017288674
data_agm017288674
_cell_length_a     7.34812
_cell_length_b     7.34812
_cell_length_c     6.09983
_cell_angle_alpha  73.17686
_cell_angle_beta   106.82314
_cell_angle_gamma  99.32764
_cell_volume       300.66690
_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
  Ho1 Ho 0.71970 0.71970 0.25000 1.00000
  Ho2 Ho 0.28030 0.28030 0.75000 1.00000
  Zr1 Zr 0.08972 0.08972 0.25000 1.00000
  Zr2 Zr 0.91028 0.91028 0.75000 1.00000
  W1 W 0.20001 0.62046 0.27189 1.00000
  W2 W 0.62046 0.20001 0.22811 1.00000
  W3 W 0.79999 0.37954 0.72811 1.00000
  W4 W 0.37954 0.79999 0.77189 1.00000
  N1 N 0.00705 0.79553 0.14879 1.00000
  N2 N 0.79553 0.00705 0.35121 1.00000
  N3 N 0.99295 0.20447 0.85121 1.00000
  N4 N 0.20447 0.99295 0.64879 1.00000
  N5 N 0.11573 0.36759 0.31394 1.00000
  N6 N 0.36759 0.11573 0.18606 1.00000
  N7 N 0.88427 0.63241 0.68606 1.00000
  N8 N 0.63241 0.88427 0.81394 1.00000
  N9 N 0.38257 0.66972 0.08829 1.00000
  N10 N 0.66972 0.38257 0.41171 1.00000
  N11 N 0.61743 0.33028 0.91171 1.00000
  N12 N 0.33028 0.61743 0.58829 1.00000
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