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Ba6HoTh(BO3)6

Alexandria ALEX

Alex-ID: agm010836725 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ba6HoTh(BO3)6
Alex-ID
agm010836725
Elements
5
Sites
32
Space group
R-3 (#148)
Crystal system
trigonal
Volume
496.78
ų
Cell a
8.3460
Å
Cell b
8.3460
Å
Cell c
8.3460
Å
α angle
106.00
°
β angle
106.00
°
γ angle
106.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6HoTh(BO3)6
Ba
6.00 · 18.8%
Ho
1.00 · 3.1%
Th
1.00 · 3.1%
B
6.00 · 18.8%
O
18.00 · 56.3%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-3.2459
eV/atom
Corrected total energy
-256.7186
eV
Raw total energy
-244.0773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5232
Total magnetisation
0.8965
μB

Additional Information

Prototype ID

ABC6D6E18_2_spg148

Decomposition

Ba2B2O5 Ba3Ho(BO3)3 Ba3(BO3)2 BaB6 ThO2

Computed at

2024-11-09 12:14:06.043458

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: agm010836725).

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 agm010836725
data_agm010836725
_cell_length_a     8.34600
_cell_length_b     8.34600
_cell_length_c     8.34600
_cell_angle_alpha  105.99860
_cell_angle_beta   105.99860
_cell_angle_gamma  105.99860
_cell_volume       496.78343
_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 0.35115 0.72563 0.84291 1.00000
  Ba2 Ba 0.84291 0.35115 0.72563 1.00000
  Ba3 Ba 0.72563 0.84291 0.35115 1.00000
  Ba4 Ba 0.64885 0.27437 0.15709 1.00000
  Ba5 Ba 0.15709 0.64885 0.27437 1.00000
  Ba6 Ba 0.27437 0.15709 0.64885 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  B1 B 0.38664 0.04577 0.28846 1.00000
  B2 B 0.28846 0.38664 0.04577 1.00000
  B3 B 0.04577 0.28846 0.38664 1.00000
  B4 B 0.71154 0.61336 0.95423 1.00000
  B5 B 0.95423 0.71154 0.61336 1.00000
  B6 B 0.61336 0.95423 0.71154 1.00000
  O1 O 0.42066 0.49376 0.21736 1.00000
  O2 O 0.21736 0.42066 0.49376 1.00000
  O3 O 0.80126 0.01840 0.74994 1.00000
  O4 O 0.01840 0.74994 0.80126 1.00000
  O5 O 0.74994 0.80126 0.01840 1.00000
  O6 O 0.25006 0.19874 0.98160 1.00000
  O7 O 0.19874 0.98160 0.25006 1.00000
  O8 O 0.98160 0.25006 0.19874 1.00000
  O9 O 0.54248 0.05489 0.80988 1.00000
  O10 O 0.05489 0.80988 0.54248 1.00000
  O11 O 0.80988 0.54248 0.05489 1.00000
  O12 O 0.45752 0.94511 0.19012 1.00000
  O13 O 0.94511 0.19012 0.45752 1.00000
  O14 O 0.19012 0.45752 0.94511 1.00000
  O15 O 0.50624 0.78264 0.57934 1.00000
  O16 O 0.78264 0.57934 0.50624 1.00000
  O17 O 0.57934 0.50624 0.78264 1.00000
  O18 O 0.49376 0.21736 0.42066 1.00000
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