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H4W

Alexandria ALEX

Alex-ID: agm075952634 · Space group: P1 (#1)

Basic Information

Formula
H4W
Alex-ID
agm075952634
Elements
2
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
103.98
ų
Cell a
5.0868
Å
Cell b
6.4292
Å
Cell c
4.5207
Å
α angle
94.92
°
β angle
113.16
°
γ angle
123.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4W
H
12.00 · 80.0%
W
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1035
eV/atom
Formation energy
0.1035
eV/atom
Corrected total energy
-76.1832
eV
Raw total energy
-76.1832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0956
eV
DOS at Fermi level
3.1070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2480_spg1

Decomposition

W H2

Computed at

2025-05-28 01:42:22

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: agm075952634).

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 agm075952634
data_agm075952634
_cell_length_a     5.08682
_cell_length_b     6.42922
_cell_length_c     4.52073
_cell_angle_alpha  94.91865
_cell_angle_beta   113.15649
_cell_angle_gamma  123.58973
_cell_volume       103.98002
_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 0.18812 0.06263 0.63092 1.00000
  H2 H 0.24970 0.31231 0.35482 1.00000
  H3 H 0.92407 0.51209 0.68655 1.00000
  H4 H 0.73011 0.12871 0.28698 1.00000
  H5 H 0.82442 0.01773 0.74769 1.00000
  H6 H 0.36442 0.84657 0.71822 1.00000
  H7 H 0.21455 0.04405 0.11542 1.00000
  H8 H 0.22821 0.80188 0.23243 1.00000
  H9 H 0.80122 0.63548 0.33200 1.00000
  H10 H 0.41441 0.62809 0.25063 1.00000
  H11 H 0.69448 0.43726 0.90079 1.00000
  H12 H 0.42796 0.59260 0.79533 1.00000
  W1 W 0.58119 0.14648 0.58754 1.00000
  W2 W 0.04795 0.50345 0.36615 1.00000
  W3 W 0.30918 0.33068 0.99452 1.00000
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