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H2W

Alexandria ALEX

Alex-ID: agm005222040 · Space group: Pnma (#62)

Basic Information

Formula
H2W
Alex-ID
agm005222040
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
83.73
ų
Cell a
3.1074
Å
Cell b
5.0128
Å
Cell c
5.3755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2W
H
8.00 · 66.7%
W
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
0.1950
eV/atom
Corrected total energy
-75.3911
eV
Raw total energy
-75.3911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
3.2671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_142_spg62

Decomposition

W H2

Computed at

2023-04-21 14:37:58.197251

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: agm005222040).

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 agm005222040
data_agm005222040
_cell_length_a     3.10744
_cell_length_b     5.01276
_cell_length_c     5.37546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       83.73272
_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
  H1 H 0.25000 0.61352 0.92164 1.00000
  H2 H 0.25000 0.11352 0.57836 1.00000
  H3 H 0.75000 0.38648 0.07836 1.00000
  H4 H 0.75000 0.88648 0.42164 1.00000
  H5 H 0.25000 0.47186 0.33474 1.00000
  H6 H 0.25000 0.97186 0.16526 1.00000
  H7 H 0.75000 0.52814 0.66526 1.00000
  H8 H 0.75000 0.02814 0.83474 1.00000
  W1 W 0.75000 0.76854 0.08432 1.00000
  W2 W 0.75000 0.26854 0.41568 1.00000
  W3 W 0.25000 0.23146 0.91568 1.00000
  W4 W 0.25000 0.73146 0.58432 1.00000
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