Dy3Ho(BO3)4

Alexandria ALEX

Alex-ID: agm011676602 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Dy3Ho(BO3)4

Alex-ID

agm011676602

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

242.16

Å³

Cell a

5.0057

Cell b

6.2847

Cell c

8.0331

α angle

106.62

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy3Ho(BO3)4

3.00 · 15.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0304

eV/atom

Formation energy

-3.5291

eV/atom

Corrected total energy

-175.1798

Raw total energy

-166.7523

Electronic Structure

Indirect band gap

5.0824

Direct band gap

5.0824

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

HoBO3 DyBO3

Computed at

2024-04-06 15:32:50

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: agm011676602).

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 agm011676602
data_agm011676602
_cell_length_a     5.00569
_cell_length_b     6.28473
_cell_length_c     8.03312
_cell_angle_alpha  106.62279
_cell_angle_beta   89.99819
_cell_angle_gamma  90.00115
_cell_volume       242.15615
_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
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  B1 B 0.49985 0.00017 0.24926 1.00000
  B2 B 0.00002 0.50071 0.75029 1.00000
  B3 B 0.50015 0.99983 0.75074 1.00000
  B4 B 0.99998 0.49929 0.24971 1.00000
  O1 O 0.77735 0.99986 0.24875 1.00000
  O2 O 0.27733 0.49995 0.75006 1.00000
  O3 O 0.86115 0.36158 0.61188 1.00000
  O4 O 0.36002 0.86196 0.11079 1.00000
  O5 O 0.36196 0.13840 0.38866 1.00000
  O6 O 0.86176 0.64022 0.88885 1.00000
  O7 O 0.22265 0.00014 0.75125 1.00000
  O8 O 0.72267 0.50005 0.24994 1.00000
  O9 O 0.13885 0.63842 0.38812 1.00000
  O10 O 0.63998 0.13804 0.88921 1.00000
  O11 O 0.63804 0.86160 0.61134 1.00000
  O12 O 0.13824 0.35978 0.11115 1.00000

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