Dy3Th(BO3)4

Alexandria ALEX

Alex-ID: agm011679487 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Dy3Th(BO3)4

Alex-ID

agm011679487

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

252.37

Å³

Cell a

5.0202

Cell b

6.4162

Cell c

8.2030

α angle

107.23

β angle

90.17

γ angle

89.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy3Th(BO3)4

3.00 · 15.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.1585

eV/atom

Formation energy

-3.4051

eV/atom

Corrected total energy

-175.5446

Raw total energy

-167.1171

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0269

DOS at Fermi level

4.4492

Total magnetisation

0.9206

μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

DyBO3 ThB2O5 B6O ThO2

Computed at

2024-04-06 15:42:40

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: agm011679487).

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 agm011679487
data_agm011679487
_cell_length_a     5.02022
_cell_length_b     6.41620
_cell_length_c     8.20300
_cell_angle_alpha  107.22740
_cell_angle_beta   90.17008
_cell_angle_gamma  89.98214
_cell_volume       252.36976
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50073 0.99749 0.74453 1.00000
  B2 B 0.00176 0.50741 0.25353 1.00000
  B3 B 0.49927 0.00251 0.25547 1.00000
  B4 B 0.99824 0.49259 0.74647 1.00000
  O1 O 0.77852 0.00222 0.74135 1.00000
  O2 O 0.27853 0.49879 0.25088 1.00000
  O3 O 0.86361 0.64019 0.39186 1.00000
  O4 O 0.37108 0.14433 0.88140 1.00000
  O5 O 0.35656 0.85745 0.61267 1.00000
  O6 O 0.86106 0.37371 0.11373 1.00000
  O7 O 0.22148 0.99778 0.25865 1.00000
  O8 O 0.72147 0.50121 0.74912 1.00000
  O9 O 0.13639 0.35981 0.60814 1.00000
  O10 O 0.62892 0.85567 0.11860 1.00000
  O11 O 0.64344 0.14255 0.38733 1.00000
  O12 O 0.13894 0.62629 0.88627 1.00000

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