Navigation

HEAS Data Platform · Materials Science Database

K5P2

Alexandria ALEX

Alex-ID: agm009061241 · Space group: C2/m (#12)

Basic Information

Formula
K5P2
Alex-ID
agm009061241
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.76
ų
Cell a
9.0152
Å
Cell b
9.0152
Å
Cell c
6.4697
Å
α angle
102.45
°
β angle
77.55
°
γ angle
143.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5P2
K
5.00 · 71.4%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.1185
eV/atom
Corrected total energy
-17.1601
eV
Raw total energy
-17.1601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0749
eV
DOS at Fermi level
4.9284
Total magnetisation
1.1146
μB

Additional Information

Prototype ID

A2B5_24_spg2

Decomposition

K5P4 K

Computed at

2025-01-14 20:01:15

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: agm009061241).

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 agm009061241
data_agm009061241
_cell_length_a     9.01520
_cell_length_b     9.01520
_cell_length_c     6.46973
_cell_angle_alpha  102.45408
_cell_angle_beta   77.54592
_cell_angle_gamma  143.61766
_cell_volume       303.75899
_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 0.00000 0.50000 1.00000
  K2 K 0.80071 0.19929 0.34833 1.00000
  K3 K 0.19929 0.80071 0.65167 1.00000
  K4 K 0.41731 0.58269 0.87380 1.00000
  K5 K 0.58269 0.41731 0.12620 1.00000
  P1 P 0.39349 0.60651 0.39321 1.00000
  P2 P 0.60651 0.39349 0.60679 1.00000
Get direct link