HoB4O7

Alexandria ALEX

Alex-ID: agm006045238 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula

HoB4O7

Alex-ID

agm006045238

Elements

Sites

Space group

Pmn2_1 (#31)

Crystal system

orthorhombic

Volume

215.80

Å³

Cell a

4.2052

Cell b

4.5879

Cell c

11.1855

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

HoB4O7

2.00 · 8.3%

8.00 · 33.3%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.2640

eV/atom

Formation energy

-2.7987

eV/atom

Corrected total energy

-199.1596

Raw total energy

-189.3276

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0281

DOS at Fermi level

2.2376

Total magnetisation

0.4293

μB

Additional Information

Prototype ID

AB4C7_202_spg31

Decomposition

B6O Ho(BO2)3 B2O3

Computed at

2023-08-13 01:46:11.961286

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: agm006045238).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006045238
data_agm006045238
_cell_length_a     4.20515
_cell_length_b     4.58785
_cell_length_c     11.18548
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.79715
_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 0.75586 0.83346 0.50000 1.00000
  Ho2 Ho 0.25586 0.16654 0.00000 1.00000
  B1 B 0.59371 0.66672 0.87764 1.00000
  B2 B 0.05788 0.82354 0.24134 1.00000
  B3 B 0.55788 0.17646 0.25866 1.00000
  B4 B 0.09371 0.33328 0.62236 1.00000
  B5 B 0.09371 0.33328 0.37764 1.00000
  B6 B 0.59371 0.66672 0.12236 1.00000
  B7 B 0.05788 0.82354 0.75866 1.00000
  B8 B 0.55788 0.17646 0.74134 1.00000
  O1 O 0.91574 0.75313 0.12968 1.00000
  O2 O 0.41574 0.24687 0.37032 1.00000
  O3 O 0.50038 0.37919 0.83756 1.00000
  O4 O 0.00038 0.62081 0.66244 1.00000
  O5 O 0.00038 0.62081 0.33756 1.00000
  O6 O 0.50038 0.37919 0.16244 1.00000
  O7 O 0.40259 0.89149 0.79077 1.00000
  O8 O 0.90259 0.10851 0.70923 1.00000
  O9 O 0.90259 0.10851 0.29077 1.00000
  O10 O 0.40259 0.89149 0.20923 1.00000
  O11 O 0.45835 0.69467 0.00000 1.00000
  O12 O 0.95835 0.30533 0.50000 1.00000
  O13 O 0.91574 0.75313 0.87032 1.00000
  O14 O 0.41574 0.24687 0.62968 1.00000

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