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Zn3Cd3(BO3)4

Alexandria ALEX

Alex-ID: agm003227656 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Zn3Cd3(BO3)4
Alex-ID
agm003227656
Elements
4
Sites
22
Space group
R3 (#146)
Crystal system
trigonal
Volume
268.50
ų
Cell a
6.5181
Å
Cell b
6.5181
Å
Cell c
6.5181
Å
α angle
81.43
°
β angle
81.43
°
γ angle
81.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Cd3(BO3)4
Zn
3.00 · 13.6%
Cd
3.00 · 13.6%
B
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-2.1739
eV/atom
Corrected total energy
-140.6401
eV
Raw total energy
-132.2126
eV

Electronic Structure

Indirect band gap
1.9805
eV
Direct band gap
1.9805
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4D12_14_spg146

Decomposition

Cd3(BO3)2 CdB4O7 ZnO

Computed at

2021-12-09 21:45:48.648925

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: agm003227656).

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 agm003227656
data_agm003227656
_cell_length_a     6.51810
_cell_length_b     6.51810
_cell_length_c     6.51810
_cell_angle_alpha  81.43464
_cell_angle_beta   81.43464
_cell_angle_gamma  81.43463
_cell_volume       268.49815
_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
  Zn1 Zn 0.83098 0.51855 0.21873 1.00000
  Zn2 Zn 0.21873 0.83098 0.51855 1.00000
  Zn3 Zn 0.51855 0.21873 0.83098 1.00000
  Cd1 Cd 0.72130 0.01467 0.34390 1.00000
  Cd2 Cd 0.34390 0.72130 0.01467 1.00000
  Cd3 Cd 0.01467 0.34390 0.72130 1.00000
  B1 B 0.89098 0.89098 0.89098 1.00000
  B2 B 0.40728 0.40728 0.40728 1.00000
  B3 B 0.63673 0.63673 0.63673 1.00000
  B4 B 0.15254 0.15254 0.15254 1.00000
  O1 O 0.78635 0.80906 0.08021 1.00000
  O2 O 0.08021 0.78635 0.80906 1.00000
  O3 O 0.80906 0.08021 0.78635 1.00000
  O4 O 0.59198 0.34559 0.28352 1.00000
  O5 O 0.28352 0.59198 0.34559 1.00000
  O6 O 0.34559 0.28352 0.59198 1.00000
  O7 O 0.51861 0.82436 0.57281 1.00000
  O8 O 0.57281 0.51861 0.82436 1.00000
  O9 O 0.82436 0.57281 0.51861 1.00000
  O10 O 0.05105 0.33986 0.06371 1.00000
  O11 O 0.06371 0.05105 0.33986 1.00000
  O12 O 0.33986 0.06371 0.05105 1.00000
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