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K9ScP4ClO16

Alexandria ALEX

Alex-ID: agm010820705 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
K9ScP4ClO16
Alex-ID
agm010820705
Elements
5
Sites
31
Space group
P1 (#1)
Crystal system
triclinic
Volume
532.21
ų
Cell a
5.6329
Å
Cell b
9.9713
Å
Cell c
10.0111
Å
α angle
71.20
°
β angle
89.02
°
γ angle
89.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K9ScP4ClO16
K
9.00 · 29.0%
Sc
1.00 · 3.2%
P
4.00 · 12.9%
Cl
1.00 · 3.2%
O
16.00 · 51.6%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-2.6865
eV/atom
Corrected total energy
-201.7574
eV
Raw total energy
-190.5208
eV

Electronic Structure

Indirect band gap
0.0074
eV
Direct band gap
0.0121
eV
DOS at Fermi level
22.7922
Total magnetisation
1.2619
μB

Additional Information

Prototype ID

ABC4D9E16_0_spg1

Decomposition

K4ClO12 K4P2O7 K3Sc(PO4)2 K3PO4 KCl

Computed at

2024-10-15 20:16:32.454955

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: agm010820705).

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 agm010820705
data_agm010820705
_cell_length_a     5.63293
_cell_length_b     9.97125
_cell_length_c     10.01110
_cell_angle_alpha  71.19701
_cell_angle_beta   89.01950
_cell_angle_gamma  89.56632
_cell_volume       532.20904
_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 0.52761 0.39101 0.38998 1.00000
  K2 K 0.47573 0.42785 0.02231 1.00000
  K3 K 0.46045 0.02029 0.43458 1.00000
  K4 K 0.00368 0.60885 0.14615 1.00000
  K5 K 0.45570 0.60724 0.62261 1.00000
  K6 K 0.98501 0.37124 0.83308 1.00000
  K7 K 0.97720 0.81618 0.39818 1.00000
  K8 K 0.00361 0.12371 0.61834 1.00000
  K9 K 0.50406 0.84784 0.87111 1.00000
  Sc1 Sc 0.99633 0.99321 0.00157 1.00000
  P1 P 0.49871 0.18674 0.78691 1.00000
  P2 P 0.00138 0.20936 0.22676 1.00000
  P3 P 0.49396 0.78806 0.20245 1.00000
  P4 P 0.02948 0.75332 0.78055 1.00000
  Cl1 Cl 0.00849 0.48021 0.49744 1.00000
  O1 O 0.84445 0.34413 0.17963 1.00000
  O2 O 0.72802 0.11121 0.86377 1.00000
  O3 O 0.49386 0.34051 0.78960 1.00000
  O4 O 0.00687 0.14347 0.10353 1.00000
  O5 O 0.26312 0.86639 0.13005 1.00000
  O6 O 0.72459 0.86949 0.13044 1.00000
  O7 O 0.25753 0.25381 0.24900 1.00000
  O8 O 0.90860 0.09828 0.36398 1.00000
  O9 O 0.48794 0.77949 0.35899 1.00000
  O10 O 0.49955 0.64124 0.17980 1.00000
  O11 O 0.78534 0.71172 0.73846 1.00000
  O12 O 0.16906 0.61841 0.86571 1.00000
  O13 O 0.17577 0.83908 0.64785 1.00000
  O14 O 0.26796 0.10854 0.86191 1.00000
  O15 O 0.99315 0.84893 0.87828 1.00000
  O16 O 0.50578 0.17517 0.63597 1.00000
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