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K5W

Alexandria ALEX

Alex-ID: agm005482286 · Space group: C2/m (#12)

Basic Information

Formula
K5W
Alex-ID
agm005482286
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.26
ų
Cell a
8.0103
Å
Cell b
8.0103
Å
Cell c
10.0608
Å
α angle
70.55
°
β angle
70.55
°
γ angle
34.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5W
K
5.00 · 83.3%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.9998
eV/atom
Formation energy
0.9998
eV/atom
Corrected total energy
-12.4651
eV
Raw total energy
-12.4651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
3.7365
Total magnetisation
5.2031
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

W K

Computed at

2023-03-21 08:20:09.679070

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: agm005482286).

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 agm005482286
data_agm005482286
_cell_length_a     8.01033
_cell_length_b     8.01033
_cell_length_c     10.06079
_cell_angle_alpha  70.54866
_cell_angle_beta   70.54866
_cell_angle_gamma  34.33212
_cell_volume       341.25629
_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 0.05789 0.05789 0.97911 1.00000
  K2 K 0.69451 0.69451 0.61092 1.00000
  K3 K 0.33113 0.33113 0.24296 1.00000
  K4 K 0.35146 0.35146 0.82829 1.00000
  K5 K 0.03732 0.03732 0.39413 1.00000
  W1 W 0.69437 0.69437 0.11126 1.00000
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