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K2(PH2)3

Alexandria ALEX

Alex-ID: agm007264313 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K2(PH2)3
Alex-ID
agm007264313
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
441.53
ų
Cell a
8.5134
Å
Cell b
8.5134
Å
Cell c
9.8700
Å
α angle
59.71
°
β angle
59.71
°
γ angle
47.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(PH2)3
K
4.00 · 18.2%
P
6.00 · 27.3%
H
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.1974
eV/atom
Corrected total energy
-80.0873
eV
Raw total energy
-80.0873
eV

Electronic Structure

Indirect band gap
0.4136
eV
Direct band gap
0.5260
eV
DOS at Fermi level
-0.1468
Total magnetisation
2.0079
μB

Additional Information

Prototype ID

A2B3C6_321_spg167

Decomposition

KPH2 PH3 K3P7

Computed at

2024-05-14 01:33:23.450117

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: agm007264313).

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 agm007264313
data_agm007264313
_cell_length_a     8.51344
_cell_length_b     8.51344
_cell_length_c     9.87001
_cell_angle_alpha  59.71340
_cell_angle_beta   59.71340
_cell_angle_gamma  47.72126
_cell_volume       441.53099
_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 0.17077 0.67746 0.61962 1.00000
  K2 K 0.67746 0.17077 0.11962 1.00000
  K3 K 0.82923 0.32254 0.38038 1.00000
  K4 K 0.32254 0.82923 0.88038 1.00000
  P1 P 0.67927 0.97237 0.51742 1.00000
  P2 P 0.39393 0.60607 0.25000 1.00000
  P3 P 0.02763 0.32073 0.98258 1.00000
  P4 P 0.97237 0.67927 0.01742 1.00000
  P5 P 0.32073 0.02763 0.48258 1.00000
  P6 P 0.60607 0.39393 0.75000 1.00000
  H1 H 0.52428 0.06931 0.65147 1.00000
  H2 H 0.32998 0.82952 0.18872 1.00000
  H3 H 0.24607 0.26002 0.88514 1.00000
  H4 H 0.06931 0.52428 0.15147 1.00000
  H5 H 0.26002 0.24607 0.38514 1.00000
  H6 H 0.82952 0.32998 0.68872 1.00000
  H7 H 0.47572 0.93069 0.34853 1.00000
  H8 H 0.67002 0.17048 0.81128 1.00000
  H9 H 0.75393 0.73998 0.11486 1.00000
  H10 H 0.93069 0.47572 0.84853 1.00000
  H11 H 0.73998 0.75393 0.61486 1.00000
  H12 H 0.17048 0.67002 0.31128 1.00000
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