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HEAS Data Platform · Materials Science Database

K6P

Alexandria ALEX

Alex-ID: agm089533554 · Space group: P-1 (#2)

Basic Information

Formula
K6P
Alex-ID
agm089533554
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
802.06
ų
Cell a
9.1352
Å
Cell b
9.1414
Å
Cell c
9.7243
Å
α angle
91.67
°
β angle
95.76
°
γ angle
96.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6P
K
12.00 · 85.7%
P
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.0978
eV/atom
Corrected total energy
-25.4156
eV
Raw total energy
-25.4156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
8.8528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_552_spg8

Decomposition

K5P4 K

Computed at

2025-03-28 09:33:07.040527

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: agm089533554).

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 agm089533554
data_agm089533554
_cell_length_a     9.13522
_cell_length_b     9.14135
_cell_length_c     9.72427
_cell_angle_alpha  91.67364
_cell_angle_beta   95.75861
_cell_angle_gamma  96.52060
_cell_volume       802.05527
_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 0.72507 0.93541 0.50917 1.00000
  K2 K 0.24381 0.93591 0.41181 1.00000
  K3 K 0.89783 0.15231 0.13143 1.00000
  K4 K 0.96800 0.70494 0.80138 1.00000
  K5 K 0.56797 0.21594 0.80048 1.00000
  K6 K 0.45884 0.94062 0.08455 1.00000
  K7 K 0.31695 0.49159 0.08241 1.00000
  K8 K 0.75633 0.70336 0.13066 1.00000
  K9 K 0.02696 0.16188 0.76931 1.00000
  K10 K 0.18859 0.47864 0.44533 1.00000
  K11 K 0.64715 0.42763 0.41357 1.00000
  K12 K 0.48811 0.70883 0.70518 1.00000
  P1 P 0.74268 0.93919 0.87300 1.00000
  P2 P 0.47171 0.70376 0.34171 1.00000
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