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Hf2H5W2

Alexandria ALEX

Alex-ID: agm007132907 · Space group: Imma (#74)

Basic Information

Formula
Hf2H5W2
Alex-ID
agm007132907
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
180.86
ų
Cell a
7.2875
Å
Cell b
7.2875
Å
Cell c
7.2875
Å
α angle
138.38
°
β angle
134.54
°
γ angle
63.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2H5W2
Hf
4.00 · 22.2%
H
10.00 · 55.6%
W
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3482
eV/atom
Formation energy
-0.0489
eV/atom
Corrected total energy
-124.9031
eV
Raw total energy
-124.9031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_216_spg46

Decomposition

Hf4H15 HfH2 W

Computed at

2024-06-24 12:03:12.588635

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: agm007132907).

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 agm007132907
data_agm007132907
_cell_length_a     7.28751
_cell_length_b     7.28751
_cell_length_c     7.28751
_cell_angle_alpha  138.38346
_cell_angle_beta   134.54275
_cell_angle_gamma  63.31740
_cell_volume       180.86206
_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 0.50000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.50000 1.00000
  Hf3 Hf 0.35003 0.75000 0.60003 1.00000
  Hf4 Hf 0.64997 0.25000 0.39997 1.00000
  H1 H 0.80274 0.30274 0.00000 1.00000
  H2 H 0.19726 0.19726 0.50000 1.00000
  H3 H 0.80274 0.80274 0.50000 1.00000
  H4 H 0.19726 0.69726 0.00000 1.00000
  H5 H 0.66164 0.88964 0.77201 1.00000
  H6 H 0.33836 0.11036 0.22799 1.00000
  H7 H 0.61763 0.38964 0.22799 1.00000
  H8 H 0.38237 0.61036 0.77201 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
  W1 W 0.26613 0.35516 0.91097 1.00000
  W2 W 0.73387 0.64484 0.08903 1.00000
  W3 W 0.94419 0.85516 0.08903 1.00000
  W4 W 0.05581 0.14484 0.91097 1.00000
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