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Tb5PuIn3

Alexandria ALEX

Alex-ID: agm005977366 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Tb5PuIn3
Alex-ID
agm005977366
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
506.17
ų
Cell a
6.6652
Å
Cell b
9.3643
Å
Cell c
9.3643
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5PuIn3
Tb
10.00 · 55.6%
Pu
2.00 · 11.1%
In
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.3167
eV/atom
Corrected total energy
-97.3060
eV
Raw total energy
-97.3060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3329
Total magnetisation
13.3356
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Tb5In4 Tb2In Pu

Computed at

2023-07-31 21:26:13.188797

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: agm005977366).

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 agm005977366
data_agm005977366
_cell_length_a     6.66520
_cell_length_b     9.36433
_cell_length_c     9.36426
_cell_angle_alpha  120.00024
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.16569
_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 0.00000 0.66667 0.33333 1.00000
  Tb2 Tb 0.50000 0.33333 0.66667 1.00000
  Tb3 Tb 0.00000 0.33333 0.66667 1.00000
  Tb4 Tb 0.50000 0.66667 0.33333 1.00000
  Tb5 Tb 0.75000 0.68280 0.68281 1.00000
  Tb6 Tb 0.75000 1.00000 0.31719 1.00000
  Tb7 Tb 0.75000 0.31719 1.00000 1.00000
  Tb8 Tb 0.25000 0.31720 0.31719 1.00000
  Tb9 Tb 0.25000 0.00000 0.68281 1.00000
  Tb10 Tb 0.25000 0.68281 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  In1 In 0.75000 0.34765 0.34765 1.00000
  In2 In 0.75000 1.00000 0.65235 1.00000
  In3 In 0.75000 0.65234 1.00000 1.00000
  In4 In 0.25000 0.65235 0.65235 1.00000
  In5 In 0.25000 0.00000 0.34765 1.00000
  In6 In 0.25000 0.34766 0.00000 1.00000
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