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KCeZr(PO4)3

Alexandria ALEX

Alex-ID: agm010953324 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
KCeZr(PO4)3
Alex-ID
agm010953324
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
580.24
ų
Cell a
9.7540
Å
Cell b
9.7540
Å
Cell c
9.7540
Å
α angle
55.03
°
β angle
55.03
°
γ angle
55.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCeZr(PO4)3
K
2.00 · 5.6%
Ce
2.00 · 5.6%
Zr
2.00 · 5.6%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-3.1855
eV/atom
Corrected total energy
-297.3022
eV
Raw total energy
-280.4473
eV

Electronic Structure

Indirect band gap
1.6794
eV
Direct band gap
1.6794
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

KCe2(PO4)3 KZr2(PO4)3

Computed at

2024-11-02 07:18:32.910190

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: agm010953324).

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 agm010953324
data_agm010953324
_cell_length_a     9.75397
_cell_length_b     9.75397
_cell_length_c     9.75397
_cell_angle_alpha  55.02519
_cell_angle_beta   55.02519
_cell_angle_gamma  55.02519
_cell_volume       580.24485
_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 0.50025 0.50025 0.50025 1.00000
  K2 K 0.00025 0.00025 0.00025 1.00000
  Ce1 Ce 0.35109 0.35109 0.35109 1.00000
  Ce2 Ce 0.85109 0.85109 0.85109 1.00000
  Zr1 Zr 0.65059 0.65059 0.65059 1.00000
  Zr2 Zr 0.15059 0.15059 0.15059 1.00000
  P1 P 0.03195 0.76308 0.45342 1.00000
  P2 P 0.76308 0.45342 0.03195 1.00000
  P3 P 0.45342 0.03195 0.76308 1.00000
  P4 P 0.26308 0.53195 0.95342 1.00000
  P5 P 0.53195 0.95342 0.26308 1.00000
  P6 P 0.95342 0.26308 0.53195 1.00000
  O1 O 0.79702 0.44325 0.54659 1.00000
  O2 O 0.44325 0.54659 0.79702 1.00000
  O3 O 0.54659 0.79702 0.44325 1.00000
  O4 O 0.94325 0.29702 0.04659 1.00000
  O5 O 0.29702 0.04659 0.94325 1.00000
  O6 O 0.04659 0.94325 0.29702 1.00000
  O7 O 0.20742 0.60685 0.40372 1.00000
  O8 O 0.60685 0.40372 0.20742 1.00000
  O9 O 0.40372 0.20742 0.60685 1.00000
  O10 O 0.10685 0.70742 0.90372 1.00000
  O11 O 0.70742 0.90372 0.10685 1.00000
  O12 O 0.90372 0.10685 0.70742 1.00000
  O13 O 0.86756 0.74098 0.48885 1.00000
  O14 O 0.74098 0.48885 0.86756 1.00000
  O15 O 0.48885 0.86756 0.74098 1.00000
  O16 O 0.24098 0.36756 0.98885 1.00000
  O17 O 0.36756 0.98885 0.24098 1.00000
  O18 O 0.98885 0.24098 0.36756 1.00000
  O19 O 0.12270 0.26012 0.51432 1.00000
  O20 O 0.26012 0.51432 0.12270 1.00000
  O21 O 0.51432 0.12270 0.26012 1.00000
  O22 O 0.76012 0.62270 0.01432 1.00000
  O23 O 0.62270 0.01432 0.76012 1.00000
  O24 O 0.01432 0.76012 0.62270 1.00000
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