TbPr3(BO3)4

Alexandria ALEX

Alex-ID: agm011679262 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

TbPr3(BO3)4

Alex-ID

agm011679262

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

269.12

Å³

Cell a

5.1348

Cell b

6.5951

Cell c

8.3623

α angle

71.87

β angle

89.96

γ angle

90.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TbPr3(BO3)4

1.00 · 5.0%

3.00 · 15.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0380

eV/atom

Formation energy

-3.4382

eV/atom

Corrected total energy

-173.9557

Raw total energy

-165.5282

Electronic Structure

Indirect band gap

4.6548

Direct band gap

4.6548

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

TbBO3 PrBO3

Computed at

2024-04-06 16:29:09

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: agm011679262).

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 agm011679262
data_agm011679262
_cell_length_a     5.13479
_cell_length_b     6.59508
_cell_length_c     8.36232
_cell_angle_alpha  71.86972
_cell_angle_beta   89.96149
_cell_angle_gamma  90.01170
_cell_volume       269.12460
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  B1 B 0.50050 0.00109 0.75585 1.00000
  B2 B 0.99986 0.50465 0.24691 1.00000
  B3 B 0.49950 0.99891 0.24415 1.00000
  B4 B 0.00014 0.49535 0.75309 1.00000
  O1 O 0.22934 0.99914 0.76013 1.00000
  O2 O 0.73014 0.49747 0.25001 1.00000
  O3 O 0.13844 0.36684 0.37906 1.00000
  O4 O 0.64449 0.87107 0.88917 1.00000
  O5 O 0.62863 0.13198 0.61491 1.00000
  O6 O 0.13019 0.64677 0.11281 1.00000
  O7 O 0.77066 0.00086 0.23987 1.00000
  O8 O 0.26986 0.50253 0.74999 1.00000
  O9 O 0.86156 0.63316 0.62094 1.00000
  O10 O 0.35551 0.12893 0.11083 1.00000
  O11 O 0.37137 0.86802 0.38509 1.00000
  O12 O 0.86981 0.35323 0.88719 1.00000

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