K2PH4S3O2
Alexandria ALEXAlex-ID: agm006290648 · Space group: Cmce (#64)
Basic Information
Formula
K2PH4S3O2
Alex-ID
agm006290648
Elements
5
Sites
48
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
848.39
ų
Cell a
8.5455
Å
Cell b
8.5455
Å
Cell c
11.6793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.88
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2PH4S3O2
K
8.00 · 16.7%
P
4.00 · 8.3%
H
16.00 · 33.3%
S
12.00 · 25.0%
O
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0150
eV/atom
Formation energy
-1.3186
eV/atom
Corrected total energy
-234.7815
eV
Raw total energy
-221.2017
eV
Electronic Structure
Indirect band gap
3.0143
eV
Direct band gap
3.0485
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D3E4_7_spg64
Decomposition
H2O K2PS3
Computed at
2024-12-31 07:36:28
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: agm006290648).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006290648
data_agm006290648
_cell_length_a 8.54548
_cell_length_b 8.54548
_cell_length_c 11.67930
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 95.88339
_cell_volume 848.39038
_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 0.47478 0.52522 0.64447 1.00000
K2 K 0.02522 0.97478 0.14447 1.00000
K3 K 0.97478 0.02522 0.85553 1.00000
K4 K 0.52522 0.47478 0.35553 1.00000
K5 K 0.92707 0.57293 0.75000 1.00000
K6 K 0.57293 0.92707 0.25000 1.00000
K7 K 0.07293 0.42707 0.25000 1.00000
K8 K 0.42707 0.07293 0.75000 1.00000
P1 P 0.41823 0.58177 0.95893 1.00000
P2 P 0.08177 0.91823 0.45893 1.00000
P3 P 0.91823 0.08177 0.54107 1.00000
P4 P 0.58177 0.41823 0.04107 1.00000
H1 H 0.89806 0.67394 0.00580 1.00000
H2 H 0.60194 0.82606 0.50580 1.00000
H3 H 0.82606 0.60194 0.49420 1.00000
H4 H 0.67394 0.89806 0.99420 1.00000
H5 H 0.10194 0.32606 0.99420 1.00000
H6 H 0.39806 0.17394 0.49420 1.00000
H7 H 0.17394 0.39806 0.50580 1.00000
H8 H 0.32606 0.10194 0.00580 1.00000
H9 H 0.08206 0.69638 0.98974 1.00000
H10 H 0.41794 0.80362 0.48974 1.00000
H11 H 0.80362 0.41794 0.51026 1.00000
H12 H 0.69638 0.08206 0.01026 1.00000
H13 H 0.91794 0.30362 0.01026 1.00000
H14 H 0.58206 0.19638 0.51026 1.00000
H15 H 0.19638 0.58206 0.48974 1.00000
H16 H 0.30362 0.91794 0.98974 1.00000
S1 S 0.26257 0.44144 0.86258 1.00000
S2 S 0.23743 0.05856 0.36258 1.00000
S3 S 0.05856 0.23743 0.63742 1.00000
S4 S 0.44144 0.26257 0.13742 1.00000
S5 S 0.73743 0.55856 0.13742 1.00000
S6 S 0.76257 0.94144 0.63742 1.00000
S7 S 0.94144 0.76257 0.36258 1.00000
S8 S 0.55856 0.73743 0.86258 1.00000
S9 S 0.18614 0.81386 0.59305 1.00000
S10 S 0.31386 0.68614 0.09305 1.00000
S11 S 0.68614 0.31386 0.90695 1.00000
S12 S 0.81386 0.18614 0.40695 1.00000
O1 O 0.98325 0.73170 0.95935 1.00000
O2 O 0.51675 0.76830 0.45935 1.00000
O3 O 0.76830 0.51675 0.54065 1.00000
O4 O 0.73170 0.98325 0.04065 1.00000
O5 O 0.01675 0.26830 0.04065 1.00000
O6 O 0.48325 0.23170 0.54065 1.00000
O7 O 0.23170 0.48325 0.45935 1.00000
O8 O 0.26830 0.01675 0.95935 1.00000
