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K3PH

Alexandria ALEX

Alex-ID: agm007407219 · Space group: P2_1/c (#14)

Basic Information

Formula
K3PH
Alex-ID
agm007407219
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
572.42
ų
Cell a
9.7089
Å
Cell b
5.6295
Å
Cell c
10.8624
Å
α angle
90.00
°
β angle
105.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3PH
K
12.00 · 60.0%
P
4.00 · 20.0%
H
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-0.2056
eV/atom
Corrected total energy
-51.9365
eV
Raw total energy
-51.9365
eV

Electronic Structure

Indirect band gap
0.4155
eV
Direct band gap
0.4253
eV
DOS at Fermi level
0.6503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2332_spg14

Decomposition

K5P4 K KH

Computed at

2025-01-14 18:24:55

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: agm007407219).

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 agm007407219
data_agm007407219
_cell_length_a     9.70892
_cell_length_b     5.62949
_cell_length_c     10.86237
_cell_angle_alpha  90.00000
_cell_angle_beta   105.38618
_cell_angle_gamma  90.00000
_cell_volume       572.41877
_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 0.11711 0.86433 0.90155 1.00000
  K2 K 0.88289 0.13567 0.09845 1.00000
  K3 K 0.38289 0.36433 0.09845 1.00000
  K4 K 0.61711 0.63567 0.90155 1.00000
  K5 K 0.90057 0.41441 0.77827 1.00000
  K6 K 0.09943 0.58559 0.22173 1.00000
  K7 K 0.59943 0.91441 0.22173 1.00000
  K8 K 0.40057 0.08559 0.77827 1.00000
  K9 K 0.68053 0.98329 0.55219 1.00000
  K10 K 0.31947 0.01671 0.44781 1.00000
  K11 K 0.81947 0.48329 0.44781 1.00000
  K12 K 0.18053 0.51671 0.55219 1.00000
  P1 P 0.03242 0.00469 0.61056 1.00000
  P2 P 0.96758 0.99531 0.38944 1.00000
  P3 P 0.46758 0.50469 0.38944 1.00000
  P4 P 0.53242 0.49531 0.61056 1.00000
  H1 H 0.89373 0.70908 0.99536 1.00000
  H2 H 0.10627 0.29092 0.00464 1.00000
  H3 H 0.60627 0.20908 0.00464 1.00000
  H4 H 0.39373 0.79092 0.99536 1.00000
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