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HEAS Data Platform · Materials Science Database

K2W

Alexandria ALEX

Alex-ID: agm005481339 · Space group: Cm (#8)

Basic Information

Formula
K2W
Alex-ID
agm005481339
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
249.23
ų
Cell a
7.0965
Å
Cell b
7.0965
Å
Cell c
10.9922
Å
α angle
78.09
°
β angle
78.09
°
γ angle
27.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2W
K
4.00 · 66.7%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
1.0233
eV/atom
Formation energy
1.0233
eV/atom
Corrected total energy
-24.1754
eV
Raw total energy
-24.1754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0851
eV
DOS at Fermi level
5.3963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_395_spg8

Decomposition

W K

Computed at

2023-03-21 08:42:34.383047

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: agm005481339).

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 agm005481339
data_agm005481339
_cell_length_a     7.09649
_cell_length_b     7.09649
_cell_length_c     10.99224
_cell_angle_alpha  78.09456
_cell_angle_beta   78.09456
_cell_angle_gamma  27.43474
_cell_volume       249.23404
_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 0.02123 0.02123 0.01865 1.00000
  K2 K 0.59546 0.59546 0.57604 1.00000
  K3 K 0.37549 0.37549 0.35182 1.00000
  K4 K 0.30282 0.30282 0.81825 1.00000
  W1 W 0.14219 0.14219 0.26774 1.00000
  W2 W 0.72947 0.72947 0.13417 1.00000
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