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Cd4SiO5

Alexandria ALEX

Alex-ID: agm003658878 · Space group: I4 (#79)

Basic Information

Formula
Cd4SiO5
Alex-ID
agm003658878
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
131.78
ų
Cell a
4.3903
Å
Cell b
5.9022
Å
Cell c
5.9022
Å
α angle
82.05
°
β angle
68.17
°
γ angle
68.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4SiO5
Cd
4.00 · 40.0%
Si
1.00 · 10.0%
O
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2410
eV/atom
Formation energy
-1.5974
eV/atom
Corrected total energy
-49.8818
eV
Raw total energy
-46.3704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_182_spg79

Decomposition

Cd3SiO5 Cd

Computed at

2022-04-07 17:21:34.269837

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: agm003658878).

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 agm003658878
data_agm003658878
_cell_length_a     4.39033
_cell_length_b     5.90216
_cell_length_c     5.90216
_cell_angle_alpha  82.04886
_cell_angle_beta   68.16558
_cell_angle_gamma  68.16558
_cell_volume       131.78365
_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 0.40866 0.41178 0.78020 1.00000
  Cd2 Cd 0.82044 0.78020 0.58822 1.00000
  Cd3 Cd 0.18886 0.21980 0.41178 1.00000
  Cd4 Cd 0.60064 0.58822 0.21980 1.00000
  Si1 Si 0.06146 1.00000 1.00000 1.00000
  O1 O 0.88875 0.30893 0.90468 1.00000
  O2 O 0.19768 0.90468 0.69107 1.00000
  O3 O 0.79343 0.09532 0.30893 1.00000
  O4 O 0.10236 0.69107 0.09532 1.00000
  O5 O 0.44801 0.00000 0.00000 1.00000
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