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Tb(Pu4Ir3)2

Alexandria ALEX

Alex-ID: agm073010499 · Space group: P-1 (#2)

Basic Information

Formula
Tb(Pu4Ir3)2
Alex-ID
agm073010499
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
332.17
ų
Cell a
6.5508
Å
Cell b
7.8998
Å
Cell c
7.6504
Å
α angle
61.16
°
β angle
73.81
°
γ angle
78.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pu4Ir3)2
Tb
1.00 · 6.7%
Pu
8.00 · 53.3%
Ir
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-0.3783
eV/atom
Corrected total energy
-178.1279
eV
Raw total energy
-178.1279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
57.0040
Total magnetisation
-21.2912
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

PuIr Pu5Ir3 Tb5Ir3

Computed at

2024-10-08 21:37:41.672674

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: agm073010499).

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 agm073010499
data_agm073010499
_cell_length_a     6.55081
_cell_length_b     7.89980
_cell_length_c     7.65037
_cell_angle_alpha  61.16487
_cell_angle_beta   73.80787
_cell_angle_gamma  78.69385
_cell_volume       332.16846
_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 0.50000 0.00000 1.00000
  Pu1 Pu 0.55654 0.20942 0.52519 1.00000
  Pu2 Pu 0.44346 0.79058 0.47481 1.00000
  Pu3 Pu 0.98623 0.82263 0.47853 1.00000
  Pu4 Pu 0.22852 0.09562 0.97840 1.00000
  Pu5 Pu 0.36702 0.58467 0.19287 1.00000
  Pu6 Pu 0.01377 0.17737 0.52147 1.00000
  Pu7 Pu 0.77148 0.90438 0.02160 1.00000
  Pu8 Pu 0.63298 0.41533 0.80713 1.00000
  Ir1 Ir 0.16553 0.43917 0.62075 1.00000
  Ir2 Ir 0.79351 0.14027 0.18349 1.00000
  Ir3 Ir 0.63081 0.78514 0.79607 1.00000
  Ir4 Ir 0.83447 0.56083 0.37925 1.00000
  Ir5 Ir 0.20649 0.85973 0.81651 1.00000
  Ir6 Ir 0.36919 0.21486 0.20393 1.00000
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