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K18P

Alexandria ALEX

Alex-ID: agm014456311 · Space group: R-3 (#148)

Basic Information

Formula
K18P
Alex-ID
agm014456311
Elements
2
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,359.27
ų
Cell a
11.0786
Å
Cell b
11.0786
Å
Cell c
11.0786
Å
α angle
89.14
°
β angle
89.14
°
γ angle
89.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K18P
K
18.00 · 94.7%
P
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
0.0024
eV/atom
Corrected total energy
-25.2044
eV
Raw total energy
-25.2044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB18_3_spg148

Decomposition

K5P4 K

Computed at

2025-01-14 20:29:04

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: agm014456311).

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 agm014456311
data_agm014456311
_cell_length_a     11.07856
_cell_length_b     11.07856
_cell_length_c     11.07856
_cell_angle_alpha  89.13822
_cell_angle_beta   89.13822
_cell_angle_gamma  89.13822
_cell_volume       1359.26582
_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 0.76236 0.23575 0.39510 1.00000
  K2 K 0.39510 0.76236 0.23575 1.00000
  K3 K 0.23575 0.39510 0.76236 1.00000
  K4 K 0.23764 0.76425 0.60490 1.00000
  K5 K 0.60490 0.23764 0.76425 1.00000
  K6 K 0.76425 0.60490 0.23764 1.00000
  K7 K 0.96985 0.04637 0.72153 1.00000
  K8 K 0.95363 0.27847 0.03015 1.00000
  K9 K 0.27847 0.03015 0.95363 1.00000
  K10 K 0.03015 0.95363 0.27847 1.00000
  K11 K 0.04637 0.72153 0.96985 1.00000
  K12 K 0.72153 0.96985 0.04637 1.00000
  K13 K 0.34627 0.13037 0.46283 1.00000
  K14 K 0.53717 0.65373 0.86963 1.00000
  K15 K 0.86963 0.53717 0.65373 1.00000
  K16 K 0.65373 0.86963 0.53717 1.00000
  K17 K 0.46283 0.34627 0.13037 1.00000
  K18 K 0.13037 0.46283 0.34627 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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