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CdSO4

Alexandria ALEX

Alex-ID: agm005287985 · Space group: C2/m (#12)

Basic Information

Formula
CdSO4
Alex-ID
agm005287985
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.64
ų
Cell a
7.7069
Å
Cell b
7.7069
Å
Cell c
6.8548
Å
α angle
73.42
°
β angle
73.42
°
γ angle
43.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSO4
Cd
2.00 · 16.7%
S
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5489
eV/atom
Formation energy
-1.3939
eV/atom
Corrected total energy
-66.4942
eV
Raw total energy
-59.5490
eV

Electronic Structure

Indirect band gap
0.7105
eV
Direct band gap
0.7105
eV
DOS at Fermi level
-0.1433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2264_spg12

Decomposition

CdSO4

Computed at

2023-05-05 08:18:42.795661

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: agm005287985).

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 agm005287985
data_agm005287985
_cell_length_a     7.70689
_cell_length_b     7.70689
_cell_length_c     6.85484
_cell_angle_alpha  73.41833
_cell_angle_beta   73.41833
_cell_angle_gamma  43.48622
_cell_volume       266.64077
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  S1 S 0.27757 0.27757 0.18085 1.00000
  S2 S 0.72243 0.72243 0.81915 1.00000
  O1 O 0.61974 0.61974 0.93193 1.00000
  O2 O 0.38026 0.38026 0.06807 1.00000
  O3 O 0.92424 0.92424 0.29903 1.00000
  O4 O 0.44272 0.00815 0.23513 1.00000
  O5 O 0.00815 0.44272 0.23513 1.00000
  O6 O 0.07576 0.07576 0.70097 1.00000
  O7 O 0.55728 0.99185 0.76487 1.00000
  O8 O 0.99185 0.55728 0.76487 1.00000
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