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Cd2B2O5

Alexandria ALEX

Alex-ID: agm003316655 · Space group: C2/m (#12)

Basic Information

Formula
Cd2B2O5
Alex-ID
agm003316655
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.90
ų
Cell a
6.7542
Å
Cell b
5.2610
Å
Cell c
5.8474
Å
α angle
111.52
°
β angle
90.00
°
γ angle
129.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2B2O5
Cd
2.00 · 22.2%
B
2.00 · 22.2%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2098
eV/atom
Formation energy
-2.0329
eV/atom
Corrected total energy
-58.2888
eV
Raw total energy
-54.7773
eV

Electronic Structure

Indirect band gap
1.7886
eV
Direct band gap
2.2633
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_228_spg12

Decomposition

Cd3(BO3)2 CdB4O7

Computed at

2022-01-19 07:30:50.828413

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: agm003316655).

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 agm003316655
data_agm003316655
_cell_length_a     6.75420
_cell_length_b     5.26097
_cell_length_c     5.84736
_cell_angle_alpha  111.52310
_cell_angle_beta   90.00000
_cell_angle_gamma  129.93486
_cell_volume       139.89872
_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 0.38092 0.76184 0.66594 1.00000
  Cd2 Cd 0.61908 0.23816 0.33406 1.00000
  B1 B 0.17650 0.35299 0.01486 1.00000
  B2 B 0.82350 0.64701 0.98514 1.00000
  O1 O 0.33317 0.66634 0.26177 1.00000
  O2 O 0.66683 0.33366 0.73823 1.00000
  O3 O 0.18355 0.36709 0.78821 1.00000
  O4 O 0.81645 0.63291 0.21179 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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