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K4PSe3O16

Alexandria ALEX

Alex-ID: agm005290095 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
K4PSe3O16
Alex-ID
agm005290095
Elements
4
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
439.81
ų
Cell a
7.6125
Å
Cell b
7.6941
Å
Cell c
7.7126
Å
α angle
86.60
°
β angle
77.96
°
γ angle
85.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4PSe3O16
K
4.00 · 16.7%
P
1.00 · 4.2%
Se
3.00 · 12.5%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1855
eV/atom
Formation energy
-1.4932
eV/atom
Corrected total energy
-135.4595
eV
Raw total energy
-124.2229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
18.8518
Total magnetisation
5.0986
μB

Additional Information

Prototype ID

AB3C4D16_18_spg1

Decomposition

KO12 K2Se2O7 KPO3 SeO2

Computed at

2023-05-10 05:11:17.031497

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: agm005290095).

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 agm005290095
data_agm005290095
_cell_length_a     7.61247
_cell_length_b     7.69407
_cell_length_c     7.71257
_cell_angle_alpha  86.60375
_cell_angle_beta   77.95643
_cell_angle_gamma  85.16181
_cell_volume       439.81299
_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 0.38769 0.63724 0.78581 1.00000
  K2 K 0.61937 0.33907 0.20321 1.00000
  K3 K 0.09394 0.16278 0.74390 1.00000
  K4 K 0.91973 0.85837 0.27141 1.00000
  P1 P 0.60683 0.14399 0.69138 1.00000
  Se1 Se 0.87570 0.68321 0.81193 1.00000
  Se2 Se 0.11481 0.32550 0.20003 1.00000
  Se3 Se 0.40244 0.84754 0.29270 1.00000
  O1 O 0.71464 0.18048 0.83120 1.00000
  O2 O 0.31131 0.81659 0.11923 1.00000
  O3 O 0.73118 0.15520 0.50664 1.00000
  O4 O 0.23308 0.93434 0.45433 1.00000
  O5 O 0.79555 0.76236 0.62968 1.00000
  O6 O 0.18145 0.23974 0.38733 1.00000
  O7 O 0.70409 0.60511 0.95719 1.00000
  O8 O 0.30087 0.38002 0.05620 1.00000
  O9 O 0.44452 0.27827 0.69352 1.00000
  O10 O 0.47101 0.66076 0.38820 1.00000
  O11 O 0.96949 0.83916 0.89498 1.00000
  O12 O 0.00916 0.18249 0.11340 1.00000
  O13 O 0.53408 0.95958 0.73064 1.00000
  O14 O 0.56795 0.98093 0.23591 1.00000
  O15 O 0.03699 0.52789 0.74057 1.00000
  O16 O 0.97410 0.49936 0.26060 1.00000
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