K2PH4Se3O2
Alexandria ALEXAlex-ID: agm006290992 · Space group: P2_1/c (#14)
Basic Information
Formula
K2PH4Se3O2
Alex-ID
agm006290992
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
932.86
ų
Cell a
8.2592
Å
Cell b
11.7644
Å
Cell c
12.3719
Å
α angle
90.00
°
β angle
129.10
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2PH4Se3O2
K
8.00 · 16.7%
P
4.00 · 8.3%
H
16.00 · 33.3%
Se
12.00 · 25.0%
O
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0172
eV/atom
Formation energy
-1.0865
eV/atom
Corrected total energy
-215.9986
eV
Raw total energy
-210.3803
eV
Electronic Structure
Indirect band gap
1.7480
eV
Direct band gap
1.7480
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D3E4_7_spg64
Decomposition
H2O K2PSe3
Computed at
2025-01-31 19:21:15
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: agm006290992).
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 agm006290992
data_agm006290992
_cell_length_a 8.25919
_cell_length_b 11.76442
_cell_length_c 12.37186
_cell_angle_alpha 90.00000
_cell_angle_beta 129.10226
_cell_angle_gamma 90.00000
_cell_volume 932.86076
_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 0.01978 0.72405 0.61548 1.00000
K2 K 0.01978 0.77595 0.11548 1.00000
K3 K 0.98022 0.27595 0.38452 1.00000
K4 K 0.98022 0.22405 0.88452 1.00000
K5 K 0.48472 0.64748 0.02479 1.00000
K6 K 0.48472 0.85252 0.52479 1.00000
K7 K 0.51528 0.35252 0.97521 1.00000
K8 K 0.51528 0.14748 0.47521 1.00000
P1 P 0.36721 0.96475 0.89015 1.00000
P2 P 0.36721 0.53525 0.39015 1.00000
P3 P 0.63279 0.03525 0.10985 1.00000
P4 P 0.63279 0.46475 0.60985 1.00000
H1 H 0.13877 0.48469 0.71613 1.00000
H2 H 0.13877 0.01531 0.21613 1.00000
H3 H 0.86123 0.51531 0.28387 1.00000
H4 H 0.86123 0.98469 0.78387 1.00000
H5 H 0.67031 0.49528 0.27922 1.00000
H6 H 0.67031 0.00472 0.77922 1.00000
H7 H 0.32969 0.50472 0.72078 1.00000
H8 H 0.32969 0.99528 0.22078 1.00000
H9 H 0.77572 0.94314 0.42965 1.00000
H10 H 0.77572 0.55686 0.92965 1.00000
H11 H 0.22428 0.05686 0.57035 1.00000
H12 H 0.22428 0.44314 0.07035 1.00000
H13 H 0.91368 0.99370 0.58241 1.00000
H14 H 0.91368 0.50630 0.08241 1.00000
H15 H 0.08632 0.00630 0.41759 1.00000
H16 H 0.08632 0.49370 0.91759 1.00000
Se1 Se 0.48857 0.14880 0.16949 1.00000
Se2 Se 0.48857 0.35120 0.66949 1.00000
Se3 Se 0.51143 0.85120 0.83051 1.00000
Se4 Se 0.51143 0.64880 0.33051 1.00000
Se5 Se 0.15489 0.86875 0.90740 1.00000
Se6 Se 0.15489 0.63125 0.40740 1.00000
Se7 Se 0.84511 0.13125 0.09260 1.00000
Se8 Se 0.84511 0.36875 0.59260 1.00000
Se9 Se 0.21081 0.11501 0.75297 1.00000
Se10 Se 0.21081 0.38499 0.25297 1.00000
Se11 Se 0.78919 0.88499 0.24703 1.00000
Se12 Se 0.78919 0.61501 0.74703 1.00000
O1 O 0.26797 0.53124 0.76355 1.00000
O2 O 0.26797 0.96876 0.26355 1.00000
O3 O 0.73203 0.46876 0.23645 1.00000
O4 O 0.73203 0.03124 0.73645 1.00000
O5 O 0.78918 0.94618 0.51507 1.00000
O6 O 0.78918 0.55382 0.01507 1.00000
O7 O 0.21082 0.05382 0.48493 1.00000
O8 O 0.21082 0.44618 0.98493 1.00000
