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K2P2H7

Alexandria ALEX

Alex-ID: agm006347939 · Space group: C2/m (#12)

Basic Information

Formula
K2P2H7
Alex-ID
agm006347939
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.35
ų
Cell a
6.4266
Å
Cell b
6.4266
Å
Cell c
3.9566
Å
α angle
95.93
°
β angle
95.93
°
γ angle
76.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2P2H7
K
2.00 · 18.2%
P
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1886
eV/atom
Formation energy
-0.0927
eV/atom
Corrected total energy
-36.7214
eV
Raw total energy
-36.7214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_268_spg12

Decomposition

KPH2 KPH6

Computed at

2024-02-24 19:38:45

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: agm006347939).

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 agm006347939
data_agm006347939
_cell_length_a     6.42656
_cell_length_b     6.42656
_cell_length_c     3.95663
_cell_angle_alpha  95.93328
_cell_angle_beta   95.93328
_cell_angle_gamma  76.24817
_cell_volume       157.35066
_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 0.77873 0.22127 0.00002 1.00000
  K2 K 0.22127 0.77873 0.00002 1.00000
  P1 P 0.25600 0.25600 0.41192 1.00000
  P2 P 0.74400 0.74400 0.58807 1.00000
  H1 H 0.61456 0.87108 0.31501 1.00000
  H2 H 0.12893 0.38547 0.68498 1.00000
  H3 H 0.38547 0.12893 0.68498 1.00000
  H4 H 0.87108 0.61456 0.31501 1.00000
  H5 H 0.99999 0.99999 0.50004 1.00000
  H6 H 0.59863 0.59863 0.56765 1.00000
  H7 H 0.40135 0.40135 0.43229 1.00000
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