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HoWN2

Alexandria ALEX

Alex-ID: agm005803063 · Space group: Pnma (#62)

Basic Information

Formula
HoWN2
Alex-ID
agm005803063
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
192.19
ų
Cell a
3.1968
Å
Cell b
5.7063
Å
Cell c
10.5359
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoWN2
Ho
4.00 · 25.0%
W
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3090
eV/atom
Corrected total energy
-154.6899
eV
Raw total energy
-154.6899
eV

Electronic Structure

Indirect band gap
0.0688
eV
Direct band gap
0.5696
eV
DOS at Fermi level
1.8760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_229_spg62

Decomposition

HoWN2

Computed at

2023-07-13 02:25:23.295097

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: agm005803063).

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 agm005803063
data_agm005803063
_cell_length_a     3.19679
_cell_length_b     5.70629
_cell_length_c     10.53585
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       192.19307
_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 0.75000 0.07928 0.14533 1.00000
  Ho2 Ho 0.25000 0.92072 0.85467 1.00000
  Ho3 Ho 0.75000 0.57928 0.35467 1.00000
  Ho4 Ho 0.25000 0.42072 0.64533 1.00000
  W1 W 0.25000 0.56687 0.09520 1.00000
  W2 W 0.25000 0.06687 0.40480 1.00000
  W3 W 0.75000 0.43313 0.90480 1.00000
  W4 W 0.75000 0.93313 0.59520 1.00000
  N1 N 0.75000 0.26278 0.49328 1.00000
  N2 N 0.25000 0.73722 0.50672 1.00000
  N3 N 0.75000 0.76278 0.00672 1.00000
  N4 N 0.25000 0.23722 0.99328 1.00000
  N5 N 0.75000 0.16505 0.75106 1.00000
  N6 N 0.25000 0.33495 0.25106 1.00000
  N7 N 0.75000 0.66505 0.74894 1.00000
  N8 N 0.25000 0.83495 0.24894 1.00000
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