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TbPuIr2

Alexandria ALEX

Alex-ID: agm005689738 · Space group: P2/c (#13)

Basic Information

Formula
TbPuIr2
Alex-ID
agm005689738
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
342.76
ų
Cell a
5.6238
Å
Cell b
5.6407
Å
Cell c
11.1609
Å
α angle
90.00
°
β angle
104.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPuIr2
Tb
4.00 · 25.0%
Pu
4.00 · 25.0%
Ir
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.6230
eV/atom
Corrected total energy
-156.7136
eV
Raw total energy
-156.7136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
33.6358
Total magnetisation
18.3613
μB

Additional Information

Prototype ID

ABC2_7718_spg13

Decomposition

PuIr Tb4Ir3 TbIr2

Computed at

2023-07-13 16:13:49.970554

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: agm005689738).

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 agm005689738
data_agm005689738
_cell_length_a     5.62382
_cell_length_b     5.64072
_cell_length_c     11.16091
_cell_angle_alpha  90.00000
_cell_angle_beta   104.50807
_cell_angle_gamma  90.00000
_cell_volume       342.76038
_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 0.55134 0.87663 0.35402 1.00000
  Tb2 Tb 0.44866 0.12337 0.64598 1.00000
  Tb3 Tb 0.94866 0.87663 0.14598 1.00000
  Tb4 Tb 0.05134 0.12337 0.85402 1.00000
  Pu1 Pu 0.94463 0.62304 0.64173 1.00000
  Pu2 Pu 0.05537 0.37696 0.35827 1.00000
  Pu3 Pu 0.55537 0.62304 0.85827 1.00000
  Pu4 Pu 0.44463 0.37696 0.14173 1.00000
  Ir1 Ir 0.92317 0.37793 0.09284 1.00000
  Ir2 Ir 0.07683 0.62207 0.90716 1.00000
  Ir3 Ir 0.57683 0.37793 0.40716 1.00000
  Ir4 Ir 0.42317 0.62207 0.59284 1.00000
  Ir5 Ir 0.58389 0.12868 0.91628 1.00000
  Ir6 Ir 0.41611 0.87132 0.08372 1.00000
  Ir7 Ir 0.91611 0.12868 0.58372 1.00000
  Ir8 Ir 0.08389 0.87132 0.41628 1.00000
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