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Ho6BO12

Alexandria ALEX

Alex-ID: agm003687696 · Space group: R-3 (#148)

Basic Information

Formula
Ho6BO12
Alex-ID
agm003687696
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
245.83
ų
Cell a
6.3546
Å
Cell b
6.3546
Å
Cell c
6.3546
Å
α angle
99.06
°
β angle
99.06
°
γ angle
99.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6BO12
Ho
6.00 · 31.6%
B
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.3900
eV/atom
Formation energy
-3.2533
eV/atom
Corrected total energy
-155.4590
eV
Raw total energy
-147.0315
eV

Electronic Structure

Indirect band gap
0.1000
eV
Direct band gap
0.1037
eV
DOS at Fermi level
4.9782
Total magnetisation
3.0662
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

HoBO3 Ho2O3 HoO2

Computed at

2022-04-11 18:53:57.466255

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: agm003687696).

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 agm003687696
data_agm003687696
_cell_length_a     6.35455
_cell_length_b     6.35455
_cell_length_c     6.35455
_cell_angle_alpha  99.05793
_cell_angle_beta   99.05793
_cell_angle_gamma  99.05793
_cell_volume       245.83228
_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 0.69557 0.85778 0.39453 1.00000
  Ho2 Ho 0.60547 0.30443 0.14222 1.00000
  Ho3 Ho 0.14222 0.60547 0.30443 1.00000
  Ho4 Ho 0.30443 0.14222 0.60547 1.00000
  Ho5 Ho 0.39453 0.69557 0.85778 1.00000
  Ho6 Ho 0.85778 0.39453 0.69557 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82341 0.56163 0.40471 1.00000
  O2 O 0.40471 0.82341 0.56163 1.00000
  O3 O 0.56163 0.40471 0.82341 1.00000
  O4 O 0.17659 0.43837 0.59529 1.00000
  O5 O 0.59529 0.17659 0.43837 1.00000
  O6 O 0.43837 0.59529 0.17659 1.00000
  O7 O 0.06386 0.96942 0.26755 1.00000
  O8 O 0.03058 0.73245 0.93614 1.00000
  O9 O 0.73245 0.93614 0.03058 1.00000
  O10 O 0.93614 0.03058 0.73245 1.00000
  O11 O 0.96942 0.26755 0.06386 1.00000
  O12 O 0.26755 0.06386 0.96942 1.00000
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