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K9ZrP4ClO16

Alexandria ALEX

Alex-ID: agm010820596 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
K9ZrP4ClO16
Alex-ID
agm010820596
Elements
5
Sites
31
Space group
Cm (#8)
Crystal system
monoclinic
Volume
534.48
ų
Cell a
9.9961
Å
Cell b
9.9961
Å
Cell c
5.6528
Å
α angle
89.22
°
β angle
89.22
°
γ angle
71.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K9ZrP4ClO16
K
9.00 · 29.0%
Zr
1.00 · 3.2%
P
4.00 · 12.9%
Cl
1.00 · 3.2%
O
16.00 · 51.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7390
eV/atom
Corrected total energy
-205.6026
eV
Raw total energy
-194.3659
eV

Electronic Structure

Indirect band gap
3.4817
eV
Direct band gap
3.5247
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1308
μB

Additional Information

Prototype ID

ABC4D9E16_0_spg1

Decomposition

K9ZrP4ClO16

Computed at

2024-10-25 08:09:27.153625

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: agm010820596).

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 agm010820596
data_agm010820596
_cell_length_a     9.99611
_cell_length_b     9.99611
_cell_length_c     5.65276
_cell_angle_alpha  89.22279
_cell_angle_beta   89.22279
_cell_angle_gamma  71.15204
_cell_volume       534.47508
_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 0.37580 0.37580 0.54479 1.00000
  K2 K 0.42454 0.01716 0.45778 1.00000
  K3 K 0.01716 0.42454 0.45778 1.00000
  K4 K 0.60057 0.13291 0.00742 1.00000
  K5 K 0.60823 0.60823 0.45666 1.00000
  K6 K 0.39174 0.82357 0.96909 1.00000
  K7 K 0.82357 0.39174 0.96909 1.00000
  K8 K 0.13291 0.60057 0.00742 1.00000
  K9 K 0.84621 0.84621 0.50585 1.00000
  Zr1 Zr 0.99004 0.99004 0.99738 1.00000
  P1 P 0.18968 0.77862 0.49646 1.00000
  P2 P 0.21306 0.21306 0.00077 1.00000
  P3 P 0.77862 0.18968 0.49646 1.00000
  P4 P 0.75943 0.75943 0.03349 1.00000
  Cl1 Cl 0.48413 0.48413 0.00739 1.00000
  O1 O 0.34994 0.12739 0.87000 1.00000
  O2 O 0.11443 0.86111 0.72541 1.00000
  O3 O 0.34154 0.78274 0.48530 1.00000
  O4 O 0.11432 0.11432 0.01284 1.00000
  O5 O 0.85570 0.10835 0.26846 1.00000
  O6 O 0.86111 0.11443 0.72541 1.00000
  O7 O 0.24527 0.24527 0.25581 1.00000
  O8 O 0.12739 0.34994 0.87000 1.00000
  O9 O 0.78274 0.34154 0.48530 1.00000
  O10 O 0.63059 0.17421 0.50816 1.00000
  O11 O 0.71636 0.71636 0.79318 1.00000
  O12 O 0.62940 0.84912 0.17887 1.00000
  O13 O 0.84912 0.62940 0.17887 1.00000
  O14 O 0.10835 0.85570 0.26846 1.00000
  O15 O 0.85749 0.85749 0.98757 1.00000
  O16 O 0.17421 0.63059 0.50816 1.00000
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