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BaHfWN4

Alexandria ALEX

Alex-ID: agm005055439 · Space group: P2_1/m (#11)

Basic Information

Formula
BaHfWN4
Alex-ID
agm005055439
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
242.00
ų
Cell a
5.7796
Å
Cell b
5.9280
Å
Cell c
7.4484
Å
α angle
90.00
°
β angle
108.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHfWN4
Ba
2.00 · 14.3%
Hf
2.00 · 14.3%
W
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-1.1599
eV/atom
Corrected total energy
-129.5174
eV
Raw total energy
-129.5174
eV

Electronic Structure

Indirect band gap
1.9585
eV
Direct band gap
1.9601
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

Ba2W2N5 BaN6 W2N3 Hf3N4

Computed at

2022-07-15 16:06:32.427371

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: agm005055439).

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 agm005055439
data_agm005055439
_cell_length_a     5.77958
_cell_length_b     5.92798
_cell_length_c     7.44837
_cell_angle_alpha  90.00000
_cell_angle_beta   108.50162
_cell_angle_gamma  90.00000
_cell_volume       242.00034
_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
  Ba1 Ba 0.72321 0.75000 0.93972 1.00000
  Ba2 Ba 0.27679 0.25000 0.06028 1.00000
  Hf1 Hf 0.82204 0.75000 0.46711 1.00000
  Hf2 Hf 0.17796 0.25000 0.53289 1.00000
  W1 W 0.27698 0.75000 0.34891 1.00000
  W2 W 0.72302 0.25000 0.65109 1.00000
  N1 N 0.95565 0.48782 0.67256 1.00000
  N2 N 0.04435 0.98782 0.32744 1.00000
  N3 N 0.04435 0.51218 0.32744 1.00000
  N4 N 0.95565 0.01218 0.67256 1.00000
  N5 N 0.47965 0.75000 0.19518 1.00000
  N6 N 0.52035 0.25000 0.80482 1.00000
  N7 N 0.50897 0.75000 0.57864 1.00000
  N8 N 0.49103 0.25000 0.42136 1.00000
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