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Tb2Pu2O7

Alexandria ALEX

Alex-ID: agm002304232 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2Pu2O7
Alex-ID
agm002304232
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
162.70
ų
Cell a
5.5172
Å
Cell b
5.4306
Å
Cell c
5.4306
Å
α angle
89.33
°
β angle
89.96
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pu2O7
Tb
2.00 · 18.2%
O
7.00 · 63.6%
Pu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2359
eV/atom
Formation energy
-3.5443
eV/atom
Corrected total energy
-111.6237
eV
Raw total energy
-106.7077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
13.2166
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B2C7_126_spg65

Decomposition

Tb2O3 PuO2

Computed at

2019-01-11 11:56:54

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: agm002304232).

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 agm002304232
data_agm002304232
_cell_length_a     5.51717
_cell_length_b     5.43056
_cell_length_c     5.43056
_cell_angle_alpha  89.32577
_cell_angle_beta   89.95933
_cell_angle_gamma  89.95933
_cell_volume       162.69559
_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 0.50005 0.73080 0.73080 1.00000
  Tb2 Tb 0.49995 0.26920 0.26920 1.00000
  O1 O 0.76780 0.99967 0.49977 1.00000
  O2 O 0.76780 0.49977 0.99967 1.00000
  O3 O 0.23419 0.50030 0.50030 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.76581 0.49970 0.49970 1.00000
  O6 O 0.23220 0.50023 0.00033 1.00000
  O7 O 0.23220 0.00033 0.50023 1.00000
  Pu1 Pu 0.00000 0.26769 0.73231 1.00000
  Pu2 Pu 1.00000 0.73231 0.26769 1.00000
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