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KH6W

Alexandria ALEX

Alex-ID: agm076264262 · Space group: Pm (#6)

Basic Information

Formula
KH6W
Alex-ID
agm076264262
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
69.24
ų
Cell a
3.1961
Å
Cell b
3.5166
Å
Cell c
6.1604
Å
α angle
89.96
°
β angle
90.33
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH6W
K
1.00 · 12.5%
H
6.00 · 75.0%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
-0.0133
eV/atom
Corrected total energy
-33.6003
eV
Raw total energy
-33.6003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3629
eV
DOS at Fermi level
1.2700
Total magnetisation
0.4025
μB

Additional Information

Prototype ID

ABC6_34_spg2

Decomposition

KH9 K3H8W W

Computed at

2025-06-26 08:30:00

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: agm076264262).

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 agm076264262
data_agm076264262
_cell_length_a     3.19607
_cell_length_b     3.51656
_cell_length_c     6.16041
_cell_angle_alpha  89.95854
_cell_angle_beta   90.32836
_cell_angle_gamma  90.01091
_cell_volume       69.23678
_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
  K1 K 0.65281 0.28183 0.35184 1.00000
  H1 H 0.68738 0.02085 0.96604 1.00000
  H2 H 0.67019 0.78201 0.67849 1.00000
  H3 H 0.17451 0.78189 0.55483 1.00000
  H4 H 0.68792 0.53989 0.96544 1.00000
  H5 H 0.16244 0.78087 0.14107 1.00000
  H6 H 0.11009 0.28144 0.74562 1.00000
  W1 W 0.10465 0.78122 0.84668 1.00000
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