Ce(SO3)3

Alexandria ALEX

Alex-ID: agm005996523 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Ce(SO3)3

Alex-ID

agm005996523

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

482.31

Å³

Cell a

8.6175

Cell b

8.3922

Cell c

8.9736

α angle

68.53

β angle

61.30

γ angle

59.11

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce(SO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0789

eV/atom

Formation energy

-2.3048

eV/atom

Corrected total energy

-185.8039

Raw total energy

-169.1819

Electronic Structure

Indirect band gap

0.7865

Direct band gap

0.7865

DOS at Fermi level

-0.6702

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_411_spg9

Decomposition

S8O SO2 Ce(SO4)2

Computed at

2023-08-10 13:06:28.334194

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: agm005996523).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005996523
data_agm005996523
_cell_length_a     8.61751
_cell_length_b     8.39222
_cell_length_c     8.97365
_cell_angle_alpha  68.52538
_cell_angle_beta   61.30440
_cell_angle_gamma  59.10806
_cell_volume       482.30923
_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
  Ce1 Ce 0.00233 0.50592 0.99734 1.00000
  Ce2 Ce 0.49441 0.00592 0.49734 1.00000
  S1 S 0.87114 0.54209 0.62857 1.00000
  S2 S 0.95821 0.04209 0.12856 1.00000
  S3 S 0.02606 0.97461 0.79086 1.00000
  S4 S 0.20847 0.47460 0.29087 1.00000
  S5 S 0.52504 0.22280 0.76825 1.00000
  S6 S 0.48391 0.72279 0.26825 1.00000
  O1 O 0.28703 0.27557 0.38751 1.00000
  O2 O 0.04989 0.77557 0.88751 1.00000
  O3 O 0.30628 0.34092 0.86248 1.00000
  O4 O 0.49033 0.84091 0.36248 1.00000
  O5 O 0.22883 0.97161 0.72187 1.00000
  O6 O 0.07770 0.47161 0.22187 1.00000
  O7 O 0.69465 0.65482 0.13412 1.00000
  O8 O 0.51642 0.15482 0.63412 1.00000
  O9 O 0.77155 0.03257 0.26335 1.00000
  O10 O 0.93252 0.53257 0.76335 1.00000
  O11 O 0.70208 0.72619 0.61727 1.00000
  O12 O 0.95446 0.22619 0.11727 1.00000
  O13 O 0.45361 0.56143 0.38739 1.00000
  O14 O 0.59757 0.06144 0.88739 1.00000
  O15 O 0.62443 0.34545 0.67983 1.00000
  O16 O 0.35029 0.84545 0.17983 1.00000
  O17 O 0.90068 0.10355 0.93900 1.00000
  O18 O 0.05678 0.60354 0.43900 1.00000

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