Tb3Pu(BO3)4

Alexandria ALEX

Alex-ID: agm011669733 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Tb3Pu(BO3)4

Alex-ID

agm011669733

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

251.82

Å³

Cell a

5.0456

Cell b

6.4079

Cell c

8.1631

α angle

72.58

β angle

90.01

γ angle

89.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb3Pu(BO3)4

3.00 · 15.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0430

eV/atom

Formation energy

-3.4180

eV/atom

Corrected total energy

-182.7961

Raw total energy

-174.3687

Electronic Structure

Indirect band gap

0.0871

Direct band gap

0.1181

DOS at Fermi level

6.6933

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

PuBO3 TbBO3

Computed at

2024-05-01 23:08:53.051783

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: agm011669733).

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 agm011669733
data_agm011669733
_cell_length_a     5.04559
_cell_length_b     6.40791
_cell_length_c     8.16308
_cell_angle_alpha  72.57979
_cell_angle_beta   90.00779
_cell_angle_gamma  89.96467
_cell_volume       251.82084
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50064 0.00225 0.25424 1.00000
  B2 B 0.99975 0.50265 0.74849 1.00000
  B3 B 0.49936 0.99775 0.74576 1.00000
  B4 B 0.00025 0.49735 0.25151 1.00000
  O1 O 0.22592 0.00447 0.25628 1.00000
  O2 O 0.72427 0.49646 0.74987 1.00000
  O3 O 0.13624 0.63857 0.60935 1.00000
  O4 O 0.63413 0.14262 0.11617 1.00000
  O5 O 0.64071 0.86025 0.38818 1.00000
  O6 O 0.14047 0.37061 0.88754 1.00000
  O7 O 0.77408 0.99553 0.74372 1.00000
  O8 O 0.27573 0.50354 0.25013 1.00000
  O9 O 0.86376 0.36143 0.39065 1.00000
  O10 O 0.36587 0.85738 0.88383 1.00000
  O11 O 0.35929 0.13975 0.61182 1.00000
  O12 O 0.85953 0.62939 0.11246 1.00000

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