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HEAS Data Platform · Materials Science Database

KWF7

Alexandria ALEX

Alex-ID: agm024141897 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula
KWF7
Alex-ID
agm024141897
Elements
3
Sites
72
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
1,102.24
ų
Cell a
10.3298
Å
Cell b
10.3298
Å
Cell c
10.3298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KWF7
K
8.00 · 11.1%
W
8.00 · 11.1%
F
56.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9195
eV/atom
Corrected total energy
-402.1951
eV
Raw total energy
-367.3871
eV

Electronic Structure

Indirect band gap
4.5924
eV
Direct band gap
4.5924
eV
DOS at Fermi level
0.0000
Total magnetisation
0.8891
μB

Additional Information

Prototype ID

ABC7_6_spg205

Decomposition

KWF7

Computed at

2024-11-14 23:09:55.846546

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: agm024141897).

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 agm024141897
data_agm024141897
_cell_length_a     10.32980
_cell_length_b     10.32980
_cell_length_c     10.32980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1102.23986
_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 0.00000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  K4 K 0.50000 0.00000 0.00000 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  K6 K 0.00000 0.50000 0.50000 1.00000
  K7 K 0.50000 0.00000 0.50000 1.00000
  K8 K 0.50000 0.50000 0.00000 1.00000
  W1 W 0.77347 0.22653 0.72653 1.00000
  W2 W 0.22653 0.72653 0.77347 1.00000
  W3 W 0.72653 0.77347 0.22653 1.00000
  W4 W 0.27347 0.27347 0.27347 1.00000
  W5 W 0.22653 0.77347 0.27347 1.00000
  W6 W 0.77347 0.27347 0.22653 1.00000
  W7 W 0.27347 0.22653 0.77347 1.00000
  W8 W 0.72653 0.72653 0.72653 1.00000
  F1 F 0.88955 0.35555 0.79296 1.00000
  F2 F 0.11045 0.85555 0.70704 1.00000
  F3 F 0.61045 0.64445 0.29296 1.00000
  F4 F 0.38955 0.14445 0.20704 1.00000
  F5 F 0.79296 0.88955 0.35555 1.00000
  F6 F 0.70704 0.11045 0.85555 1.00000
  F7 F 0.29296 0.61045 0.64445 1.00000
  F8 F 0.20704 0.38955 0.14445 1.00000
  F9 F 0.35555 0.79296 0.88955 1.00000
  F10 F 0.85555 0.70704 0.11045 1.00000
  F11 F 0.64445 0.29296 0.61045 1.00000
  F12 F 0.14445 0.20704 0.38955 1.00000
  F13 F 0.11045 0.64445 0.20704 1.00000
  F14 F 0.88955 0.14445 0.29296 1.00000
  F15 F 0.38955 0.35555 0.70704 1.00000
  F16 F 0.61045 0.85555 0.79296 1.00000
  F17 F 0.20704 0.11045 0.64445 1.00000
  F18 F 0.29296 0.88955 0.14445 1.00000
  F19 F 0.70704 0.38955 0.35555 1.00000
  F20 F 0.79296 0.61045 0.85555 1.00000
  F21 F 0.64445 0.20704 0.11045 1.00000
  F22 F 0.14445 0.29296 0.88955 1.00000
  F23 F 0.35555 0.70704 0.38955 1.00000
  F24 F 0.85555 0.79296 0.61045 1.00000
  F25 F 0.92583 0.12168 0.76615 1.00000
  F26 F 0.07417 0.62168 0.73385 1.00000
  F27 F 0.57417 0.87832 0.26615 1.00000
  F28 F 0.42583 0.37832 0.23385 1.00000
  F29 F 0.76615 0.92583 0.12168 1.00000
  F30 F 0.73385 0.07417 0.62168 1.00000
  F31 F 0.26615 0.57417 0.87832 1.00000
  F32 F 0.23385 0.42583 0.37832 1.00000
  F33 F 0.12168 0.76615 0.92583 1.00000
  F34 F 0.62168 0.73385 0.07417 1.00000
  F35 F 0.87832 0.26615 0.57417 1.00000
  F36 F 0.37832 0.23385 0.42583 1.00000
  F37 F 0.07417 0.87832 0.23385 1.00000
  F38 F 0.92583 0.37832 0.26615 1.00000
  F39 F 0.42583 0.12168 0.73385 1.00000
  F40 F 0.57417 0.62168 0.76615 1.00000
  F41 F 0.23385 0.07417 0.87832 1.00000
  F42 F 0.26615 0.92583 0.37832 1.00000
  F43 F 0.73385 0.42583 0.12168 1.00000
  F44 F 0.76615 0.57417 0.62168 1.00000
  F45 F 0.87832 0.23385 0.07417 1.00000
  F46 F 0.37832 0.26615 0.92583 1.00000
  F47 F 0.12168 0.73385 0.42583 1.00000
  F48 F 0.62168 0.76615 0.57417 1.00000
  F49 F 0.66548 0.33452 0.83452 1.00000
  F50 F 0.33452 0.83452 0.66548 1.00000
  F51 F 0.83452 0.66548 0.33452 1.00000
  F52 F 0.16548 0.16548 0.16548 1.00000
  F53 F 0.33452 0.66548 0.16548 1.00000
  F54 F 0.66548 0.16548 0.33452 1.00000
  F55 F 0.16548 0.33452 0.66548 1.00000
  F56 F 0.83452 0.83452 0.83452 1.00000
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