Navigation

HEAS Data Platform · Materials Science Database

Cd(SO3)3

Alexandria ALEX

Alex-ID: agm006013003 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
Cd(SO3)3
Alex-ID
agm006013003
Elements
3
Sites
26
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
388.64
ų
Cell a
7.6650
Å
Cell b
7.6650
Å
Cell c
6.7152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(SO3)3
Cd
2.00 · 7.7%
S
6.00 · 23.1%
O
18.00 · 69.2%

Energy & Stability

Energy above hull
0.2460
eV/atom
Formation energy
-1.6263
eV/atom
Corrected total energy
-158.1428
eV
Raw total energy
-141.5208
eV

Electronic Structure

Indirect band gap
0.4866
eV
Direct band gap
0.5768
eV
DOS at Fermi level
-0.4301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_390_spg20

Decomposition

CdS2O7 SO2

Computed at

2023-08-10 07:55:01.419425

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: agm006013003).

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 agm006013003
data_agm006013003
_cell_length_a     7.66498
_cell_length_b     7.66498
_cell_length_c     6.71520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00002
_cell_angle_gamma  99.91662
_cell_volume       388.63561
_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
  Cd1 Cd 0.60323 0.60323 1.00000 1.00000
  Cd2 Cd 0.39677 0.39677 0.50000 1.00000
  S1 S 0.11502 0.79381 0.03626 1.00000
  S2 S 0.88498 0.20619 0.53626 1.00000
  S3 S 0.79381 0.11502 0.96374 1.00000
  S4 S 0.20619 0.88498 0.46374 1.00000
  S5 S 0.28139 0.28139 1.00000 1.00000
  S6 S 0.71861 0.71861 0.50000 1.00000
  O1 O 0.30225 0.10075 0.94713 1.00000
  O2 O 0.69775 0.89925 0.44713 1.00000
  O3 O 0.10075 0.30225 0.05287 1.00000
  O4 O 0.89925 0.69775 0.55287 1.00000
  O5 O 0.35412 0.40604 0.82982 1.00000
  O6 O 0.64588 0.59396 0.32982 1.00000
  O7 O 0.40604 0.35412 0.17018 1.00000
  O8 O 0.59396 0.64588 0.67018 1.00000
  O9 O 0.27563 0.72045 0.45644 1.00000
  O10 O 0.72437 0.27955 0.95644 1.00000
  O11 O 0.72045 0.27563 0.54356 1.00000
  O12 O 0.27955 0.72437 0.04356 1.00000
  O13 O 0.32869 0.05062 0.49685 1.00000
  O14 O 0.67131 0.94938 0.99685 1.00000
  O15 O 0.05062 0.32869 0.50315 1.00000
  O16 O 0.94938 0.67131 0.00315 1.00000
  O17 O 0.09576 0.90424 0.25000 1.00000
  O18 O 0.90424 0.09576 0.75000 1.00000
Get direct link