Navigation

HEAS Data Platform · Materials Science Database

BeCd(SO4)2

Alexandria ALEX

Alex-ID: agm004884487 · Space group: C2/m (#12)

Basic Information

Formula
BeCd(SO4)2
Alex-ID
agm004884487
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.62
ų
Cell a
4.6415
Å
Cell b
4.6415
Å
Cell c
6.8236
Å
α angle
87.15
°
β angle
87.15
°
γ angle
67.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCd(SO4)2
Be
1.00 · 8.3%
Cd
1.00 · 8.3%
S
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-2.0551
eV/atom
Corrected total energy
-77.2311
eV
Raw total energy
-70.2859
eV

Electronic Structure

Indirect band gap
3.7035
eV
Direct band gap
3.7405
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

BeSO4 CdSO4

Computed at

2022-08-10 10:59:56.205149

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: agm004884487).

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 agm004884487
data_agm004884487
_cell_length_a     4.64151
_cell_length_b     4.64151
_cell_length_c     6.82360
_cell_angle_alpha  87.15347
_cell_angle_beta   87.15347
_cell_angle_gamma  67.54780
_cell_volume       135.61912
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  S1 S 0.64957 0.64957 0.22446 1.00000
  S2 S 0.35043 0.35043 0.77554 1.00000
  O1 O 0.69884 0.22480 0.79147 1.00000
  O2 O 0.78576 0.78576 0.06454 1.00000
  O3 O 0.71775 0.71775 0.42280 1.00000
  O4 O 0.28225 0.28225 0.57720 1.00000
  O5 O 0.21424 0.21424 0.93546 1.00000
  O6 O 0.22480 0.69884 0.79147 1.00000
  O7 O 0.77520 0.30116 0.20853 1.00000
  O8 O 0.30116 0.77520 0.20853 1.00000
Get direct link