K4Ce2Zr(SiO4)4

Alexandria ALEX

Alex-ID: agm010897346 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K4Ce2Zr(SiO4)4

Alex-ID

agm010897346

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

420.20

Å³

Cell a

6.8996

Cell b

6.9225

Cell c

9.7024

α angle

92.45

β angle

100.53

γ angle

111.71

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4Ce2Zr(SiO4)4

4.00 · 14.8%

2.00 · 7.4%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0262

eV/atom

Formation energy

-3.2464

eV/atom

Corrected total energy

-213.5003

Raw total energy

-202.2637

Electronic Structure

Indirect band gap

1.9576

Direct band gap

1.9593

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

K2CeSi2O7 K2ZrSi2O7 CeO2

Computed at

2024-12-22 20:05:25

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: agm010897346).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010897346
data_agm010897346
_cell_length_a     6.89958
_cell_length_b     6.92250
_cell_length_c     9.70238
_cell_angle_alpha  92.44818
_cell_angle_beta   100.52517
_cell_angle_gamma  111.70794
_cell_volume       420.20380
_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 0.95525 0.24524 0.39473 1.00000
  K2 K 0.04475 0.75476 0.60527 1.00000
  K3 K 0.82420 0.19030 0.03229 1.00000
  K4 K 0.17580 0.80970 0.96771 1.00000
  Ce1 Ce 0.52710 0.27923 0.62818 1.00000
  Ce2 Ce 0.47290 0.72077 0.37182 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.96536 0.76565 0.25884 1.00000
  Si2 Si 0.03464 0.23435 0.74116 1.00000
  Si3 Si 0.37505 0.17153 0.26652 1.00000
  Si4 Si 0.62495 0.82847 0.73348 1.00000
  O1 O 0.82877 0.62696 0.10825 1.00000
  O2 O 0.17123 0.37304 0.89175 1.00000
  O3 O 0.81885 0.81195 0.36120 1.00000
  O4 O 0.18115 0.18805 0.63880 1.00000
  O5 O 0.11897 0.66032 0.34836 1.00000
  O6 O 0.88103 0.33968 0.65164 1.00000
  O7 O 0.11968 0.00091 0.21863 1.00000
  O8 O 0.88032 0.99909 0.78137 1.00000
  O9 O 0.38096 0.36174 0.37761 1.00000
  O10 O 0.61904 0.63826 0.62239 1.00000
  O11 O 0.52184 0.06581 0.36205 1.00000
  O12 O 0.47816 0.93419 0.63795 1.00000
  O13 O 0.45198 0.23995 0.12122 1.00000
  O14 O 0.54802 0.76005 0.87878 1.00000
  O15 O 0.58200 0.33939 0.84686 1.00000
  O16 O 0.41800 0.66061 0.15314 1.00000

Get direct link