Tb3Er(BO3)4

Alexandria ALEX

Alex-ID: agm011665451 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Tb3Er(BO3)4

Alex-ID

agm011665451

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

244.13

Å³

Cell a

5.0151

Cell b

6.3083

Cell c

8.0584

α angle

73.26

β angle

89.99

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb3Er(BO3)4

3.00 · 15.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0322

eV/atom

Formation energy

-3.5232

eV/atom

Corrected total energy

-175.1328

Raw total energy

-166.7054

Electronic Structure

Indirect band gap

5.0477

Direct band gap

5.0477

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

ErBO3 TbBO3

Computed at

2024-05-03 13:42:19.021303

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: agm011665451).

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 agm011665451
data_agm011665451
_cell_length_a     5.01512
_cell_length_b     6.30826
_cell_length_c     8.05838
_cell_angle_alpha  73.25792
_cell_angle_beta   89.99324
_cell_angle_gamma  89.99709
_cell_volume       244.13382
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50033 0.00047 0.75216 1.00000
  B2 B 0.99979 0.50186 0.24904 1.00000
  B3 B 0.49967 0.99953 0.24784 1.00000
  B4 B 0.00021 0.49814 0.75096 1.00000
  O1 O 0.22315 0.99974 0.75365 1.00000
  O2 O 0.72322 0.49941 0.24989 1.00000
  O3 O 0.13896 0.36245 0.38659 1.00000
  O4 O 0.64196 0.86370 0.88988 1.00000
  O5 O 0.63631 0.13737 0.61170 1.00000
  O6 O 0.13676 0.64264 0.11105 1.00000
  O7 O 0.77685 0.00026 0.24635 1.00000
  O8 O 0.27678 0.50059 0.75011 1.00000
  O9 O 0.86104 0.63755 0.61341 1.00000
  O10 O 0.35804 0.13630 0.11012 1.00000
  O11 O 0.36369 0.86263 0.38830 1.00000
  O12 O 0.86324 0.35736 0.88895 1.00000

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