K4PH5Se3O16

Alexandria ALEX

Alex-ID: agm006309535 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

K4PH5Se3O16

Alex-ID

agm006309535

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

443.02

Å³

Cell a

7.6406

Cell b

7.6998

Cell c

7.7977

α angle

80.43

β angle

84.93

γ angle

78.81

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4PH5Se3O16

4.00 · 13.8%

1.00 · 3.4%

5.00 · 17.2%

3.00 · 10.3%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0161

eV/atom

Formation energy

-1.7114

eV/atom

Corrected total energy

-165.4518

Raw total energy

-154.2152

Electronic Structure

Indirect band gap

3.2347

Direct band gap

3.2452

DOS at Fermi level

0.0000

Total magnetisation

0.1455

μB

Additional Information

Prototype ID

AB3C4D5E16_5_spg1

Decomposition

K4PH5Se3O16

Computed at

2024-12-10 22:39:48

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: agm006309535).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006309535
data_agm006309535
_cell_length_a     7.64065
_cell_length_b     7.69977
_cell_length_c     7.79775
_cell_angle_alpha  80.42628
_cell_angle_beta   84.92811
_cell_angle_gamma  78.81448
_cell_volume       443.02050
_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 0.82541 0.21366 0.97176 1.00000
  K2 K 0.33962 0.17509 0.64637 1.00000
  K3 K 0.68227 0.84546 0.35812 1.00000
  K4 K 0.17144 0.78685 0.03280 1.00000
  P1 P 0.80536 0.28403 0.45297 1.00000
  H1 H 0.02425 0.55416 0.72102 1.00000
  H2 H 0.99747 0.06417 0.60080 1.00000
  H3 H 0.54849 0.47108 0.51410 1.00000
  H4 H 0.98855 0.44378 0.28933 1.00000
  H5 H 0.51013 0.51943 0.00359 1.00000
  Se1 Se 0.69895 0.73701 0.88213 1.00000
  Se2 Se 0.19608 0.72592 0.52973 1.00000
  Se3 Se 0.29720 0.26212 0.11375 1.00000
  O1 O 0.46680 0.34516 0.99167 1.00000
  O2 O 0.20752 0.14778 0.98992 1.00000
  O3 O 0.83555 0.55953 0.81883 1.00000
  O4 O 0.60258 0.87399 0.71786 1.00000
  O5 O 0.15990 0.88302 0.65959 1.00000
  O6 O 0.15240 0.52985 0.66595 1.00000
  O7 O 0.92646 0.18683 0.61098 1.00000
  O8 O 0.62364 0.35158 0.55679 1.00000
  O9 O 0.40785 0.66378 0.46481 1.00000
  O10 O 0.05901 0.78033 0.37131 1.00000
  O11 O 0.87391 0.46131 0.37293 1.00000
  O12 O 0.79508 0.16231 0.32588 1.00000
  O13 O 0.36941 0.12863 0.29326 1.00000
  O14 O 0.14710 0.44123 0.16114 1.00000
  O15 O 0.79379 0.84328 0.00625 1.00000
  O16 O 0.53358 0.64813 0.02226 1.00000

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