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CsNaCe4(AsO4)6

Alexandria ALEX

Alex-ID: agm010800517 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CsNaCe4(AsO4)6
Alex-ID
agm010800517
Elements
5
Sites
36
Space group
R-3 (#148)
Crystal system
trigonal
Volume
687.06
ų
Cell a
10.2564
Å
Cell b
10.2564
Å
Cell c
10.2564
Å
α angle
55.71
°
β angle
55.71
°
γ angle
55.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaCe4(AsO4)6
Cs
1.00 · 2.8%
Na
1.00 · 2.8%
Ce
4.00 · 11.1%
As
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-2.5291
eV/atom
Corrected total energy
-263.8533
eV
Raw total energy
-246.9984
eV

Electronic Structure

Indirect band gap
1.7040
eV
Direct band gap
1.7041
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6E24_0_spg148

Decomposition

NaCe2(AsO4)3 CsCe2(AsO4)3

Computed at

2024-12-22 21:31:29

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: agm010800517).

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 agm010800517
data_agm010800517
_cell_length_a     10.25643
_cell_length_b     10.25643
_cell_length_c     10.25643
_cell_angle_alpha  55.71380
_cell_angle_beta   55.71380
_cell_angle_gamma  55.71380
_cell_volume       687.05819
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.35248 0.35248 0.35248 1.00000
  Ce2 Ce 0.85112 0.85112 0.85112 1.00000
  Ce3 Ce 0.64752 0.64752 0.64752 1.00000
  Ce4 Ce 0.14888 0.14888 0.14888 1.00000
  As1 As 0.95682 0.53377 0.25589 1.00000
  As2 As 0.53377 0.25589 0.95682 1.00000
  As3 As 0.25589 0.95682 0.53377 1.00000
  As4 As 0.46623 0.74411 0.04318 1.00000
  As5 As 0.74411 0.04318 0.46623 1.00000
  As6 As 0.04318 0.46623 0.74411 1.00000
  O1 O 0.11917 0.50558 0.28960 1.00000
  O2 O 0.50558 0.28960 0.11917 1.00000
  O3 O 0.28960 0.11917 0.50558 1.00000
  O4 O 0.64723 0.74686 0.01235 1.00000
  O5 O 0.74686 0.01235 0.64723 1.00000
  O6 O 0.01235 0.64723 0.74686 1.00000
  O7 O 0.88083 0.49442 0.71040 1.00000
  O8 O 0.49442 0.71040 0.88083 1.00000
  O9 O 0.71040 0.88083 0.49442 1.00000
  O10 O 0.35277 0.25314 0.98765 1.00000
  O11 O 0.25314 0.98765 0.35277 1.00000
  O12 O 0.98765 0.35277 0.25314 1.00000
  O13 O 0.94805 0.69782 0.06737 1.00000
  O14 O 0.69782 0.06737 0.94805 1.00000
  O15 O 0.06737 0.94805 0.69782 1.00000
  O16 O 0.41858 0.58422 0.23283 1.00000
  O17 O 0.58422 0.23283 0.41858 1.00000
  O18 O 0.23283 0.41858 0.58422 1.00000
  O19 O 0.05195 0.30218 0.93263 1.00000
  O20 O 0.30218 0.93263 0.05195 1.00000
  O21 O 0.93263 0.05195 0.30218 1.00000
  O22 O 0.58142 0.41578 0.76717 1.00000
  O23 O 0.41578 0.76717 0.58142 1.00000
  O24 O 0.76717 0.58142 0.41578 1.00000
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