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K4P4O5

Alexandria ALEX

Alex-ID: agm005238291 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
K4P4O5
Alex-ID
agm005238291
Elements
3
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
583.33
ų
Cell a
16.2154
Å
Cell b
6.1717
Å
Cell c
6.9085
Å
α angle
57.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4P4O5
K
8.00 · 30.8%
P
8.00 · 30.8%
O
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-1.8195
eV/atom
Corrected total energy
-148.9847
eV
Raw total energy
-141.9618
eV

Electronic Structure

Indirect band gap
2.0749
eV
Direct band gap
2.1069
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C5_27_spg4

Decomposition

K4P2O7 K3PO4 K3P7

Computed at

2023-05-11 03:14:42.067572

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: agm005238291).

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 agm005238291
data_agm005238291
_cell_length_a     16.21535
_cell_length_b     6.17171
_cell_length_c     6.90854
_cell_angle_alpha  57.53464
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       583.33047
_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 0.50690 0.08036 0.04950 1.00000
  K2 K 0.00690 0.91964 0.95050 1.00000
  K3 K 0.21106 0.37654 0.17382 1.00000
  K4 K 0.71106 0.62346 0.82618 1.00000
  K5 K 0.10488 0.69540 0.59462 1.00000
  K6 K 0.60488 0.30460 0.40538 1.00000
  K7 K 0.33207 0.61582 0.47982 1.00000
  K8 K 0.83207 0.38418 0.52018 1.00000
  P1 P 0.21847 0.01102 0.96009 1.00000
  P2 P 0.71847 0.98898 0.03991 1.00000
  P3 P 0.45918 0.71255 0.84101 1.00000
  P4 P 0.95918 0.28745 0.15899 1.00000
  P5 P 0.36147 0.97435 0.72236 1.00000
  P6 P 0.86147 0.02565 0.27764 1.00000
  P7 P 0.02373 0.30747 0.39696 1.00000
  P8 P 0.52373 0.69253 0.60304 1.00000
  O1 O 0.16645 0.87802 0.86834 1.00000
  O2 O 0.66645 0.12198 0.13166 1.00000
  O3 O 0.20201 0.91061 0.21436 1.00000
  O4 O 0.70201 0.08939 0.78564 1.00000
  O5 O 0.21963 0.30539 0.80696 1.00000
  O6 O 0.71963 0.69461 0.19304 1.00000
  O7 O 0.31594 0.91163 0.97319 1.00000
  O8 O 0.81594 0.08837 0.02681 1.00000
  O9 O 0.47527 0.55939 0.10152 1.00000
  O10 O 0.97527 0.44061 0.89848 1.00000
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