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CsKZr4(PO4)6

Alexandria ALEX

Alex-ID: agm010800513 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CsKZr4(PO4)6
Alex-ID
agm010800513
Elements
5
Sites
36
Space group
R-3 (#148)
Crystal system
trigonal
Volume
553.22
ų
Cell a
9.6999
Å
Cell b
9.6999
Å
Cell c
9.6999
Å
α angle
53.89
°
β angle
53.89
°
γ angle
53.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKZr4(PO4)6
Cs
1.00 · 2.8%
K
1.00 · 2.8%
Zr
4.00 · 11.1%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-3.1876
eV/atom
Corrected total energy
-302.3609
eV
Raw total energy
-285.5060
eV

Electronic Structure

Indirect band gap
4.3388
eV
Direct band gap
4.3716
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6E24_0_spg148

Decomposition

KZr2(PO4)3 CsZr2(PO4)3

Computed at

2024-10-01 07:03:46.817421

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: agm010800513).

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 agm010800513
data_agm010800513
_cell_length_a     9.69989
_cell_length_b     9.69989
_cell_length_c     9.69989
_cell_angle_alpha  53.89155
_cell_angle_beta   53.89155
_cell_angle_gamma  53.89155
_cell_volume       553.22275
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  K1 K 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.65060 0.65060 0.65060 1.00000
  Zr2 Zr 0.15195 0.15195 0.15195 1.00000
  Zr3 Zr 0.34940 0.34940 0.34940 1.00000
  Zr4 Zr 0.84805 0.84805 0.84805 1.00000
  P1 P 0.46726 0.74821 0.03653 1.00000
  P2 P 0.74821 0.03653 0.46726 1.00000
  P3 P 0.03653 0.46726 0.74821 1.00000
  P4 P 0.25179 0.96347 0.53274 1.00000
  P5 P 0.96347 0.53274 0.25179 1.00000
  P6 P 0.53274 0.25179 0.96347 1.00000
  O1 O 0.48816 0.74573 0.86702 1.00000
  O2 O 0.74573 0.86702 0.48816 1.00000
  O3 O 0.86702 0.48816 0.74573 1.00000
  O4 O 0.26574 0.98534 0.35444 1.00000
  O5 O 0.98534 0.35444 0.26574 1.00000
  O6 O 0.35444 0.26574 0.98534 1.00000
  O7 O 0.51184 0.25427 0.13298 1.00000
  O8 O 0.25427 0.13298 0.51184 1.00000
  O9 O 0.13298 0.51184 0.25427 1.00000
  O10 O 0.73426 0.01466 0.64556 1.00000
  O11 O 0.01466 0.64556 0.73426 1.00000
  O12 O 0.64556 0.73426 0.01466 1.00000
  O13 O 0.31129 0.92931 0.06471 1.00000
  O14 O 0.92931 0.06471 0.31129 1.00000
  O15 O 0.06471 0.31129 0.92931 1.00000
  O16 O 0.41747 0.79282 0.58255 1.00000
  O17 O 0.79282 0.58255 0.41747 1.00000
  O18 O 0.58255 0.41747 0.79282 1.00000
  O19 O 0.68871 0.07069 0.93529 1.00000
  O20 O 0.07069 0.93529 0.68871 1.00000
  O21 O 0.93529 0.68871 0.07069 1.00000
  O22 O 0.58253 0.20718 0.41745 1.00000
  O23 O 0.20718 0.41745 0.58253 1.00000
  O24 O 0.41745 0.58253 0.20718 1.00000
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