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PuTl(BO4)2

Alexandria ALEX

Alex-ID: agm004884565 · Space group: C2/m (#12)

Basic Information

Formula
PuTl(BO4)2
Alex-ID
agm004884565
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.72
ų
Cell a
4.8023
Å
Cell b
4.8023
Å
Cell c
7.2663
Å
α angle
95.62
°
β angle
95.62
°
γ angle
66.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTl(BO4)2
Pu
1.00 · 8.3%
Tl
1.00 · 8.3%
B
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
-2.2901
eV/atom
Corrected total energy
-97.2005
eV
Raw total energy
-91.5821
eV

Electronic Structure

Indirect band gap
0.2293
eV
Direct band gap
0.3252
eV
DOS at Fermi level
0.5382
Total magnetisation
0.9887
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

TlBO3 Pu3O11 TlB5O8 B2O3

Computed at

2022-08-10 07:31:06.017662

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: agm004884565).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004884565
data_agm004884565
_cell_length_a     4.80234
_cell_length_b     4.80234
_cell_length_c     7.26628
_cell_angle_alpha  95.62128
_cell_angle_beta   95.62128
_cell_angle_gamma  66.58525
_cell_volume       152.71929
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  B1 B 0.66627 0.66627 0.23244 1.00000
  B2 B 0.33373 0.33373 0.76756 1.00000
  O1 O 0.67349 0.20987 0.79302 1.00000
  O2 O 0.77454 0.77454 0.07752 1.00000
  O3 O 0.74964 0.74964 0.41698 1.00000
  O4 O 0.25036 0.25036 0.58302 1.00000
  O5 O 0.22546 0.22546 0.92248 1.00000
  O6 O 0.20987 0.67349 0.79302 1.00000
  O7 O 0.79013 0.32651 0.20698 1.00000
  O8 O 0.32651 0.79013 0.20698 1.00000
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