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K3(PH2)2

Alexandria ALEX

Alex-ID: agm005607127 · Space group: P-1 (#2)

Basic Information

Formula
K3(PH2)2
Alex-ID
agm005607127
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
233.51
ų
Cell a
4.2054
Å
Cell b
5.4851
Å
Cell c
10.2386
Å
α angle
97.56
°
β angle
94.06
°
γ angle
90.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(PH2)2
K
3.00 · 33.3%
P
2.00 · 22.2%
H
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-0.2693
eV/atom
Corrected total energy
-29.5091
eV
Raw total energy
-29.5091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
1.9621
Total magnetisation
0.0430
μB

Additional Information

Prototype ID

A2B3C4_1003_spg2

Decomposition

KPH2 K2PH KH

Computed at

2023-06-27 04:39:41.460751

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: agm005607127).

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 agm005607127
data_agm005607127
_cell_length_a     4.20539
_cell_length_b     5.48512
_cell_length_c     10.23865
_cell_angle_alpha  97.56397
_cell_angle_beta   94.05934
_cell_angle_gamma  90.34482
_cell_volume       233.50507
_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 0.71175 0.34571 0.65995 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.28825 0.65429 0.34005 1.00000
  P1 P 0.77494 0.14573 0.33633 1.00000
  P2 P 0.22506 0.85427 0.66367 1.00000
  H1 H 0.65883 0.23313 0.21477 1.00000
  H2 H 0.34118 0.76687 0.78523 1.00000
  H3 H 0.89981 0.84696 0.69839 1.00000
  H4 H 0.10019 0.15304 0.30161 1.00000
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