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ZrCdSiO5

Alexandria ALEX

Alex-ID: agm005063992 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
ZrCdSiO5
Alex-ID
agm005063992
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
222.06
ų
Cell a
5.7048
Å
Cell b
5.7048
Å
Cell c
7.7208
Å
α angle
106.39
°
β angle
106.39
°
γ angle
100.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCdSiO5
Zr
2.00 · 12.5%
Cd
2.00 · 12.5%
Si
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-2.9863
eV/atom
Corrected total energy
-127.1528
eV
Raw total energy
-120.1299
eV

Electronic Structure

Indirect band gap
2.7783
eV
Direct band gap
2.8930
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_35_spg9

Decomposition

ZrSiO4 Cd2SiO4 ZrO2

Computed at

2022-07-13 04:57:02.121630

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: agm005063992).

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 agm005063992
data_agm005063992
_cell_length_a     5.70476
_cell_length_b     5.70476
_cell_length_c     7.72078
_cell_angle_alpha  106.38858
_cell_angle_beta   106.38858
_cell_angle_gamma  100.22645
_cell_volume       222.05501
_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
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.32915 0.67085 0.25000 1.00000
  Cd2 Cd 0.67085 0.32915 0.75000 1.00000
  Si1 Si 0.66715 0.33285 0.25000 1.00000
  Si2 Si 0.33285 0.66715 0.75000 1.00000
  O1 O 0.08677 0.91323 0.25000 1.00000
  O2 O 0.91323 0.08677 0.75000 1.00000
  O3 O 0.84402 0.29574 0.11442 1.00000
  O4 O 0.15598 0.70426 0.88558 1.00000
  O5 O 0.70426 0.15598 0.38558 1.00000
  O6 O 0.29574 0.84402 0.61442 1.00000
  O7 O 0.72766 0.63521 0.38495 1.00000
  O8 O 0.27234 0.36479 0.61505 1.00000
  O9 O 0.36479 0.27234 0.11505 1.00000
  O10 O 0.63521 0.72766 0.88495 1.00000
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