Navigation

HEAS Data Platform · Materials Science Database

K2PH7

Alexandria ALEX

Alex-ID: agm006206014 · Space group: P1 (#1)

Basic Information

Formula
K2PH7
Alex-ID
agm006206014
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
131.54
ų
Cell a
4.5332
Å
Cell b
4.3147
Å
Cell c
8.0081
Å
α angle
98.59
°
β angle
67.44
°
γ angle
114.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PH7
H
7.00 · 70.0%
K
2.00 · 20.0%
P
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
-0.0931
eV/atom
Corrected total energy
-31.2235
eV
Raw total energy
-31.2235
eV

Electronic Structure

Indirect band gap
1.9280
eV
Direct band gap
2.3627
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_920_spg12

Decomposition

KPH6 KH

Computed at

2024-02-07 01:38:08

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: agm006206014).

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 agm006206014
data_agm006206014
_cell_length_a     4.53322
_cell_length_b     4.31472
_cell_length_c     8.00814
_cell_angle_alpha  98.59028
_cell_angle_beta   67.44024
_cell_angle_gamma  114.57273
_cell_volume       131.53997
_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
  H1 H 0.96730 0.72342 0.09739 1.00000
  H2 H 0.97303 0.08180 0.89584 1.00000
  H3 H 0.36248 0.54563 0.93444 1.00000
  H4 H 0.94893 0.25326 0.15959 1.00000
  H5 H 0.50609 0.42910 0.49353 1.00000
  H6 H 0.57841 0.25968 0.05874 1.00000
  H7 H 0.99200 0.55208 0.83360 1.00000
  K1 K 0.59813 0.05081 0.70247 1.00000
  K2 K 0.33548 0.75878 0.29577 1.00000
  P1 P 0.97054 0.40283 0.99680 1.00000
Get direct link