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K6YP3

Alexandria ALEX

Alex-ID: agm005505972 · Space group: C2/m (#12)

Basic Information

Formula
K6YP3
Alex-ID
agm005505972
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
454.53
ų
Cell a
8.8316
Å
Cell b
8.8316
Å
Cell c
6.2397
Å
α angle
78.28
°
β angle
78.28
°
γ angle
75.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6YP3
K
6.00 · 60.0%
Y
1.00 · 10.0%
P
3.00 · 30.0%

Energy & Stability

Energy above hull
0.3785
eV/atom
Formation energy
-0.1261
eV/atom
Corrected total energy
-30.5666
eV
Raw total energy
-30.5666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
5.8684
Total magnetisation
1.3765
μB

Additional Information

Prototype ID

AB3C6_185_spg12

Decomposition

K5P4 YP K

Computed at

2023-03-20 12:38:43.516498

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: agm005505972).

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 agm005505972
data_agm005505972
_cell_length_a     8.83159
_cell_length_b     8.83159
_cell_length_c     6.23965
_cell_angle_alpha  78.27933
_cell_angle_beta   78.27933
_cell_angle_gamma  75.05769
_cell_volume       454.52969
_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 0.42965 0.81412 0.65471 1.00000
  K2 K 0.18588 0.57035 0.34529 1.00000
  K3 K 0.57035 0.18588 0.34529 1.00000
  K4 K 0.81412 0.42965 0.65471 1.00000
  K5 K 0.73386 0.73386 0.05101 1.00000
  K6 K 0.26614 0.26614 0.94899 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.18593 0.18593 0.50048 1.00000
  P3 P 0.81407 0.81407 0.49952 1.00000
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