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KP4H7

Alexandria ALEX

Alex-ID: agm007335613 · Space group: P-1 (#2)

Basic Information

Formula
KP4H7
Alex-ID
agm007335613
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
178.26
ų
Cell a
7.0164
Å
Cell b
5.5613
Å
Cell c
5.8015
Å
α angle
72.75
°
β angle
69.22
°
γ angle
58.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KP4H7
K
1.00 · 8.3%
P
4.00 · 33.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
-0.0485
eV/atom
Corrected total energy
-46.0013
eV
Raw total energy
-46.0013
eV

Electronic Structure

Indirect band gap
1.3629
eV
Direct band gap
1.4868
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_455_spg2

Decomposition

KPH2 PH3 K3P7

Computed at

2025-01-15 12:28:32

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: agm007335613).

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 agm007335613
data_agm007335613
_cell_length_a     7.01644
_cell_length_b     5.56128
_cell_length_c     5.80152
_cell_angle_alpha  72.74849
_cell_angle_beta   69.22310
_cell_angle_gamma  58.25302
_cell_volume       178.25959
_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 0.00000 0.00000 0.00000 1.00000
  P1 P 0.60346 0.12355 0.72540 1.00000
  P2 P 0.39654 0.87645 0.27460 1.00000
  P3 P 0.43024 0.27958 0.09351 1.00000
  P4 P 0.56976 0.72042 0.90649 1.00000
  H1 H 0.16871 0.42748 0.04386 1.00000
  H2 H 0.83129 0.57252 0.95614 1.00000
  H3 H 0.94480 0.49804 0.50769 1.00000
  H4 H 0.05520 0.50196 0.49231 1.00000
  H5 H 0.40606 0.27441 0.62008 1.00000
  H6 H 0.00000 0.50000 0.00000 1.00000
  H7 H 0.59394 0.72559 0.37992 1.00000
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