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BaCd2(BO3)2

Alexandria ALEX

Alex-ID: agm004574751 · Space group: P-1 (#2)

Basic Information

Formula
BaCd2(BO3)2
Alex-ID
agm004574751
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
174.54
ų
Cell a
5.7637
Å
Cell b
6.5316
Å
Cell c
5.4700
Å
α angle
115.41
°
β angle
84.63
°
γ angle
74.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCd2(BO3)2
Ba
1.00 · 9.1%
Cd
2.00 · 18.2%
B
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-2.4109
eV/atom
Corrected total energy
-73.3934
eV
Raw total energy
-69.1797
eV

Electronic Structure

Indirect band gap
1.8287
eV
Direct band gap
2.0473
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_22_spg2

Decomposition

Ba(BO2)2 CdO

Computed at

2022-06-23 07:04:35.061808

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: agm004574751).

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 agm004574751
data_agm004574751
_cell_length_a     5.76369
_cell_length_b     6.53157
_cell_length_c     5.47004
_cell_angle_alpha  115.40637
_cell_angle_beta   84.62686
_cell_angle_gamma  74.90196
_cell_volume       174.53705
_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
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.78453 0.48038 0.79875 1.00000
  Cd2 Cd 0.21547 0.51962 0.20125 1.00000
  B1 B 0.26060 0.67870 0.79255 1.00000
  B2 B 0.73940 0.32130 0.20745 1.00000
  O1 O 0.39846 0.75264 0.99115 1.00000
  O2 O 0.82704 0.51050 0.22821 1.00000
  O3 O 0.21992 0.77643 0.61661 1.00000
  O4 O 0.17296 0.48950 0.77179 1.00000
  O5 O 0.78008 0.22357 0.38339 1.00000
  O6 O 0.60154 0.24736 0.00885 1.00000
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