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K2PH

Alexandria ALEX

Alex-ID: agm007593545 · Space group: R3m (#160)

Basic Information

Formula
K2PH
Alex-ID
agm007593545
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
124.81
ų
Cell a
5.6380
Å
Cell b
5.6380
Å
Cell c
5.6380
Å
α angle
59.33
°
β angle
59.33
°
γ angle
59.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PH
K
2.00 · 50.0%
P
1.00 · 25.0%
H
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3509
eV/atom
Corrected total energy
-12.2578
eV
Raw total energy
-12.2578
eV

Electronic Structure

Indirect band gap
1.2672
eV
Direct band gap
1.4083
eV
DOS at Fermi level
-0.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7583_spg44

Decomposition

K2PH

Computed at

2025-01-14 17:50:28

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: agm007593545).

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 agm007593545
data_agm007593545
_cell_length_a     5.63805
_cell_length_b     5.63805
_cell_length_c     5.63805
_cell_angle_alpha  59.33393
_cell_angle_beta   59.33393
_cell_angle_gamma  59.33393
_cell_volume       124.80590
_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 0.34592 0.34592 0.34592 1.00000
  K2 K 0.86730 0.86730 0.86730 1.00000
  P1 P 0.58371 0.58371 0.58371 1.00000
  H1 H 0.68747 0.68747 0.68747 1.00000
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