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Cd2SO6

Alexandria ALEX

Alex-ID: agm005771239 · Space group: P1 (#1)

Basic Information

Formula
Cd2SO6
Alex-ID
agm005771239
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
264.96
ų
Cell a
5.1898
Å
Cell b
5.2222
Å
Cell c
11.3790
Å
α angle
68.51
°
β angle
67.97
°
γ angle
86.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2SO6
Cd
4.00 · 22.2%
S
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-1.5507
eV/atom
Corrected total energy
-99.3596
eV
Raw total energy
-89.6052
eV

Electronic Structure

Indirect band gap
1.2664
eV
Direct band gap
1.2664
eV
DOS at Fermi level
-0.0027
Total magnetisation
0.0474
μB

Additional Information

Prototype ID

AB2C6_3060_spg1

Decomposition

CdO4 CdSO4 CdO

Computed at

2023-07-09 04:54:36.096486

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: agm005771239).

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 agm005771239
data_agm005771239
_cell_length_a     5.18981
_cell_length_b     5.22223
_cell_length_c     11.37899
_cell_angle_alpha  68.51006
_cell_angle_beta   67.96832
_cell_angle_gamma  86.48889
_cell_volume       264.96441
_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 0.66088 0.08258 0.24838 1.00000
  Cd2 Cd 0.14840 0.59974 0.25213 1.00000
  Cd3 Cd 0.02358 0.47011 0.78559 1.00000
  Cd4 Cd 0.51618 0.96748 0.79083 1.00000
  S1 S 0.38284 0.33431 0.99735 1.00000
  S2 S 0.97194 0.91617 0.48144 1.00000
  O1 O 0.12888 0.07782 0.74837 1.00000
  O2 O 0.19852 0.14247 0.37783 1.00000
  O3 O 0.16714 0.10482 0.09423 1.00000
  O4 O 0.72635 0.47014 0.27524 1.00000
  O5 O 0.65485 0.27264 0.01273 1.00000
  O6 O 0.43465 0.37654 0.84872 1.00000
  O7 O 0.85721 0.80441 0.40411 1.00000
  O8 O 0.74592 0.03301 0.56588 1.00000
  O9 O 0.90225 0.84977 0.83562 1.00000
  O10 O 0.09773 0.69044 0.55983 1.00000
  O11 O 0.29227 0.59999 0.01281 1.00000
  O12 O 0.59043 0.70757 0.20890 1.00000
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