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Tb2Pu2Np5

Alexandria ALEX

Alex-ID: agm009930802 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Pu2Np5
Alex-ID
agm009930802
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
211.89
ų
Cell a
3.5153
Å
Cell b
5.2987
Å
Cell c
11.5387
Å
α angle
83.34
°
β angle
96.93
°
γ angle
91.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pu2Np5
Tb
2.00 · 22.2%
Pu
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2487
eV/atom
Formation energy
0.2487
eV/atom
Corrected total energy
-100.3943
eV
Raw total energy
-100.3943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
23.9249
Total magnetisation
-4.0814
μB

Additional Information

Prototype ID

A2B2C5_513_spg12

Decomposition

Tb Pu Np

Computed at

2024-04-20 05:36:35.270823

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: agm009930802).

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 agm009930802
data_agm009930802
_cell_length_a     3.51528
_cell_length_b     5.29866
_cell_length_c     11.53874
_cell_angle_alpha  83.34238
_cell_angle_beta   96.93481
_cell_angle_gamma  91.58820
_cell_volume       211.89208
_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 0.69205 0.26694 0.40859 1.00000
  Tb2 Tb 0.30795 0.73306 0.59141 1.00000
  Pu1 Pu 0.09976 0.79800 0.29836 1.00000
  Pu2 Pu 0.90024 0.20200 0.70164 1.00000
  Np1 Np 0.52170 0.78357 0.13908 1.00000
  Np2 Np 0.47830 0.21643 0.86092 1.00000
  Np3 Np 0.23174 0.35884 0.12503 1.00000
  Np4 Np 0.76826 0.64116 0.87497 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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