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YH6W

Alexandria ALEX

Alex-ID: agm007363607 · Space group: P4_2/m (#84)

Basic Information

Formula
YH6W
Alex-ID
agm007363607
Elements
3
Sites
16
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
133.05
ų
Cell a
4.5672
Å
Cell b
4.5828
Å
Cell c
6.3566
Å
α angle
89.97
°
β angle
89.98
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YH6W
Y
2.00 · 12.5%
H
12.00 · 75.0%
W
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1473
eV/atom
Formation energy
-0.2077
eV/atom
Corrected total energy
-81.0328
eV
Raw total energy
-81.0328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
3.7147
Total magnetisation
1.2323
μB

Additional Information

Prototype ID

ABC6_22_spg84

Decomposition

YH3 H2 W

Computed at

2024-02-10 17:08:14

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: agm007363607).

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 agm007363607
data_agm007363607
_cell_length_a     4.56715
_cell_length_b     4.58277
_cell_length_c     6.35662
_cell_angle_alpha  89.96736
_cell_angle_beta   89.98027
_cell_angle_gamma  89.95852
_cell_volume       133.04552
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  H1 H 0.17684 0.27484 0.25323 1.00000
  H2 H 0.82379 0.72460 0.25329 1.00000
  H3 H 0.72323 0.17570 0.75343 1.00000
  H4 H 0.27667 0.82441 0.75345 1.00000
  H5 H 0.82316 0.72516 0.74677 1.00000
  H6 H 0.17621 0.27540 0.74671 1.00000
  H7 H 0.27677 0.82430 0.24657 1.00000
  H8 H 0.72333 0.17559 0.24655 1.00000
  H9 H 0.51101 0.71838 0.50000 1.00000
  H10 H 0.48899 0.28162 0.50000 1.00000
  H11 H 0.28054 0.51142 0.00004 1.00000
  H12 H 0.71946 0.48858 0.99996 1.00000
  W1 W 0.49990 0.49999 0.75009 1.00000
  W2 W 0.50010 0.50001 0.24991 1.00000
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