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K3PH

Alexandria ALEX

Alex-ID: agm007197164 · Space group: P2_1/m (#11)

Basic Information

Formula
K3PH
Alex-ID
agm007197164
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
311.16
ų
Cell a
8.8172
Å
Cell b
3.9103
Å
Cell c
9.0800
Å
α angle
90.00
°
β angle
96.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3PH
K
6.00 · 60.0%
P
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
-0.1282
eV/atom
Corrected total energy
-25.1938
eV
Raw total energy
-25.1938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
9.0201
Total magnetisation
0.6240
μB

Additional Information

Prototype ID

ABC3_246_spg59

Decomposition

K5P4 K KH

Computed at

2025-01-14 17:54:40

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: agm007197164).

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 agm007197164
data_agm007197164
_cell_length_a     8.81721
_cell_length_b     3.91033
_cell_length_c     9.07997
_cell_angle_alpha  90.00000
_cell_angle_beta   96.31503
_cell_angle_gamma  90.00000
_cell_volume       311.16121
_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 0.63454 0.25000 0.39681 1.00000
  K2 K 0.08282 0.25000 0.32389 1.00000
  K3 K 0.36546 0.75000 0.60319 1.00000
  K4 K 0.91718 0.75000 0.67611 1.00000
  K5 K 0.68998 0.75000 0.05101 1.00000
  K6 K 0.31002 0.25000 0.94899 1.00000
  P1 P 0.36253 0.75000 0.23199 1.00000
  P2 P 0.63747 0.25000 0.76801 1.00000
  H1 H 0.85572 0.75000 0.34027 1.00000
  H2 H 0.14428 0.25000 0.65973 1.00000
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