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HfW

Alexandria ALEX

Alex-ID: agm004466713 · Space group: P4/mcc (#124)

Basic Information

Formula
HfW
Alex-ID
agm004466713
Elements
2
Sites
16
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
326.78
ų
Cell a
7.9428
Å
Cell b
7.9428
Å
Cell c
5.1797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfW
Hf
8.00 · 50.0%
W
8.00 · 50.0%

Energy & Stability

Energy above hull
0.6546
eV/atom
Formation energy
0.5241
eV/atom
Corrected total energy
-174.8677
eV
Raw total energy
-174.8677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
17.6321
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_2192_spg124

Decomposition

HfW2 Hf

Computed at

2022-05-30 06:24:02.030286

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: agm004466713).

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 agm004466713
data_agm004466713
_cell_length_a     7.94279
_cell_length_b     7.94279
_cell_length_c     5.17969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.77583
_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
  Hf1 Hf 0.92834 0.29475 0.00000 1.00000
  Hf2 Hf 0.92834 0.70525 0.50000 1.00000
  Hf3 Hf 0.07166 0.29475 0.50000 1.00000
  Hf4 Hf 0.07166 0.70525 0.00000 1.00000
  Hf5 Hf 0.70525 0.07166 0.50000 1.00000
  Hf6 Hf 0.70525 0.92834 0.00000 1.00000
  Hf7 Hf 0.29475 0.07166 0.00000 1.00000
  Hf8 Hf 0.29475 0.92834 0.50000 1.00000
  W1 W 0.71585 0.58327 0.00000 1.00000
  W2 W 0.71585 0.41673 0.50000 1.00000
  W3 W 0.28415 0.58327 0.50000 1.00000
  W4 W 0.28415 0.41673 0.00000 1.00000
  W5 W 0.41673 0.28415 0.50000 1.00000
  W6 W 0.41673 0.71585 0.00000 1.00000
  W7 W 0.58327 0.28415 0.00000 1.00000
  W8 W 0.58327 0.71585 0.50000 1.00000
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