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NaPu3Tl2O12

Alexandria ALEX

Alex-ID: agm004493489 · Space group: R-3m (#166)

Basic Information

Formula
NaPu3Tl2O12
Alex-ID
agm004493489
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
315.36
ų
Cell a
7.3090
Å
Cell b
7.3090
Å
Cell c
7.3090
Å
α angle
66.61
°
β angle
66.61
°
γ angle
66.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPu3Tl2O12
Na
1.00 · 5.6%
Pu
3.00 · 16.7%
Tl
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-2.4873
eV/atom
Corrected total energy
-153.3169
eV
Raw total energy
-144.8894
eV

Electronic Structure

Indirect band gap
0.2128
eV
Direct band gap
0.2164
eV
DOS at Fermi level
8.7369
Total magnetisation
2.9916
μB

Additional Information

Prototype ID

AB2C3D12_107_spg166

Decomposition

PuTlO4 Na5Pu5O18 PuO3 Tl2O3

Computed at

2022-06-20 19:31:58.513963

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: agm004493489).

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 agm004493489
data_agm004493489
_cell_length_a     7.30896
_cell_length_b     7.30896
_cell_length_c     7.30896
_cell_angle_alpha  66.61130
_cell_angle_beta   66.61130
_cell_angle_gamma  66.61130
_cell_volume       315.36360
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.61428 0.61428 0.61428 1.00000
  Tl2 Tl 0.38572 0.38572 0.38572 1.00000
  O1 O 0.27857 0.27857 0.90091 1.00000
  O2 O 0.87492 0.87492 0.42679 1.00000
  O3 O 0.42679 0.87492 0.87492 1.00000
  O4 O 0.90091 0.27857 0.27857 1.00000
  O5 O 0.87492 0.42679 0.87492 1.00000
  O6 O 0.27857 0.90091 0.27857 1.00000
  O7 O 0.72143 0.72143 0.09909 1.00000
  O8 O 0.12508 0.12508 0.57321 1.00000
  O9 O 0.57321 0.12508 0.12508 1.00000
  O10 O 0.09909 0.72143 0.72143 1.00000
  O11 O 0.12508 0.57321 0.12508 1.00000
  O12 O 0.72143 0.09909 0.72143 1.00000
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