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K6P4W

Alexandria ALEX

Alex-ID: agm006046522 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
K6P4W
Alex-ID
agm006046522
Elements
3
Sites
22
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
704.77
ų
Cell a
8.0273
Å
Cell b
10.0687
Å
Cell c
10.0687
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6P4W
K
12.00 · 54.5%
P
8.00 · 36.4%
W
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4200
eV/atom
Corrected total energy
-91.6508
eV
Raw total energy
-91.6508
eV

Electronic Structure

Indirect band gap
1.0590
eV
Direct band gap
1.1409
eV
DOS at Fermi level
-0.0409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_8_spg186

Decomposition

K6P4W

Computed at

2023-10-07 11:46:45

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: agm006046522).

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 agm006046522
data_agm006046522
_cell_length_a     8.02725
_cell_length_b     10.06874
_cell_length_c     10.06874
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       704.77094
_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 0.45624 0.70765 0.85383 1.00000
  K2 K 0.45624 0.14617 0.29235 1.00000
  K3 K 0.45624 0.14617 0.85383 1.00000
  K4 K 0.95624 0.29235 0.14617 1.00000
  K5 K 0.95624 0.85383 0.70765 1.00000
  K6 K 0.95624 0.85383 0.14617 1.00000
  K7 K 0.63627 0.93452 0.46726 1.00000
  K8 K 0.63627 0.53274 0.06548 1.00000
  K9 K 0.63627 0.53274 0.46726 1.00000
  K10 K 0.13627 0.06548 0.53274 1.00000
  K11 K 0.13627 0.46726 0.93452 1.00000
  K12 K 0.13627 0.46726 0.53274 1.00000
  P1 P 0.45638 0.33333 0.66667 1.00000
  P2 P 0.95638 0.66667 0.33333 1.00000
  P3 P 0.83764 0.58831 0.79416 1.00000
  P4 P 0.83764 0.20584 0.41169 1.00000
  P5 P 0.83764 0.20584 0.79416 1.00000
  P6 P 0.33764 0.41169 0.20584 1.00000
  P7 P 0.33764 0.79416 0.58831 1.00000
  P8 P 0.33764 0.79416 0.20584 1.00000
  W1 W 0.74549 0.33333 0.66667 1.00000
  W2 W 0.24549 0.66667 0.33333 1.00000
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