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Tb2PuAgO6

Alexandria ALEX

Alex-ID: agm004950071 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Tb2PuAgO6
Alex-ID
agm004950071
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
154.43
ų
Cell a
5.8713
Å
Cell b
5.8712
Å
Cell c
6.1846
Å
α angle
61.66
°
β angle
61.66
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PuAgO6
Tb
2.00 · 20.0%
Pu
1.00 · 10.0%
Ag
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1433
eV/atom
Formation energy
-3.1157
eV/atom
Corrected total energy
-87.3541
eV
Raw total energy
-83.1403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.5377
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Tb6PuO12 TbPuO5 TbPuO4 Ag

Computed at

2022-07-29 05:05:42.646986

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: agm004950071).

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 agm004950071
data_agm004950071
_cell_length_a     5.87127
_cell_length_b     5.87123
_cell_length_c     6.18462
_cell_angle_alpha  61.66323
_cell_angle_beta   61.66430
_cell_angle_gamma  60.00140
_cell_volume       154.43285
_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 0.52837 0.52835 0.41491 1.00000
  Tb2 Tb 0.01364 0.01367 0.95900 1.00000
  Pu1 Pu 0.32048 0.32050 0.03851 1.00000
  Ag1 Ag 0.78823 0.78817 0.63542 1.00000
  O1 O 0.59437 0.24248 0.22595 1.00000
  O2 O 0.24248 0.93723 0.22596 1.00000
  O3 O 0.93718 0.59437 0.22595 1.00000
  O4 O 0.38043 0.70053 0.76319 1.00000
  O5 O 0.70054 0.15587 0.76315 1.00000
  O6 O 0.15586 0.38042 0.76315 1.00000
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