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HoCd2(BO3)2

Alexandria ALEX

Alex-ID: agm004579461 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
HoCd2(BO3)2
Alex-ID
agm004579461
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
162.47
ų
Cell a
5.1708
Å
Cell b
5.1708
Å
Cell c
7.0166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCd2(BO3)2
Ho
1.00 · 9.1%
Cd
2.00 · 18.2%
B
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-2.5305
eV/atom
Corrected total energy
-77.3650
eV
Raw total energy
-73.1513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_287_spg164

Decomposition

Cd3(BO3)2 HoBO3 Cd

Computed at

2022-06-23 05:15:01.463508

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: agm004579461).

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 agm004579461
data_agm004579461
_cell_length_a     5.17077
_cell_length_b     5.17077
_cell_length_c     7.01656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       162.46696
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.33333 0.66667 0.33244 1.00000
  Cd2 Cd 0.66667 0.33333 0.66756 1.00000
  B1 B 0.33333 0.66667 0.80423 1.00000
  B2 B 0.66667 0.33333 0.19577 1.00000
  O1 O 0.30042 0.38357 0.80462 1.00000
  O2 O 0.08315 0.69958 0.80462 1.00000
  O3 O 0.61643 0.91685 0.80462 1.00000
  O4 O 0.69958 0.61643 0.19538 1.00000
  O5 O 0.91685 0.30042 0.19538 1.00000
  O6 O 0.38357 0.08315 0.19538 1.00000
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