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K4PH

Alexandria ALEX

Alex-ID: agm007353728 · Space group: C2/c (#15)

Basic Information

Formula
K4PH
Alex-ID
agm007353728
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
439.36
ų
Cell a
8.1897
Å
Cell b
7.9167
Å
Cell c
7.9183
Å
α angle
107.35
°
β angle
105.21
°
γ angle
105.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4PH
K
8.00 · 66.7%
P
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.1957
eV/atom
Corrected total energy
-28.4646
eV
Raw total energy
-28.4646
eV

Electronic Structure

Indirect band gap
0.6546
eV
Direct band gap
0.7467
eV
DOS at Fermi level
-0.5294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1_spg15

Decomposition

K5P4 K KH

Computed at

2025-01-14 18:14:27

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: agm007353728).

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 agm007353728
data_agm007353728
_cell_length_a     8.18965
_cell_length_b     7.91666
_cell_length_c     7.91835
_cell_angle_alpha  107.35013
_cell_angle_beta   105.21121
_cell_angle_gamma  105.20384
_cell_volume       439.35900
_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 0.00895 0.60788 0.74102 1.00000
  K2 K 0.00937 0.94405 0.25924 1.00000
  K3 K 0.49102 0.25878 0.39221 1.00000
  K4 K 0.49057 0.74069 0.05571 1.00000
  K5 K 0.50943 0.25931 0.94429 1.00000
  K6 K 0.50898 0.74122 0.60779 1.00000
  K7 K 0.99063 0.05595 0.74076 1.00000
  K8 K 0.99105 0.39212 0.25898 1.00000
  P1 P 0.74992 0.63672 0.36321 1.00000
  P2 P 0.25008 0.36328 0.63679 1.00000
  H1 H 0.24987 0.96594 0.03376 1.00000
  H2 H 0.75013 0.03406 0.96624 1.00000
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