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Tb8Er5Pu

Alexandria ALEX

Alex-ID: agm006114071 · Space group: I-4 (#82)

Basic Information

Formula
Tb8Er5Pu
Alex-ID
agm006114071
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
447.69
ų
Cell a
8.3605
Å
Cell b
8.3605
Å
Cell c
8.3605
Å
α angle
107.24
°
β angle
114.04
°
γ angle
107.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Er5Pu
Tb
8.00 · 57.1%
Er
5.00 · 35.7%
Pu
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2898
eV/atom
Formation energy
0.2859
eV/atom
Corrected total energy
-70.2019
eV
Raw total energy
-70.2019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
22.3118
Total magnetisation
-5.3506
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Tb5Er4 Tb5Er Pu

Computed at

2023-08-11 09:11:57.786559

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: agm006114071).

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 agm006114071
data_agm006114071
_cell_length_a     8.36046
_cell_length_b     8.36046
_cell_length_c     8.36046
_cell_angle_alpha  107.23553
_cell_angle_beta   114.04160
_cell_angle_gamma  107.23551
_cell_volume       447.68679
_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 0.05620 0.60231 0.96215 1.00000
  Tb2 Tb 0.03785 0.09406 0.64016 1.00000
  Tb3 Tb 0.78026 0.30448 0.40589 1.00000
  Tb4 Tb 0.59411 0.37437 0.89859 1.00000
  Tb5 Tb 0.52422 0.62563 0.21974 1.00000
  Tb6 Tb 0.54610 0.90594 0.94380 1.00000
  Tb7 Tb 0.35984 0.39769 0.45390 1.00000
  Tb8 Tb 0.10141 0.69552 0.47578 1.00000
  Er1 Er 0.94897 0.23451 0.02940 1.00000
  Er2 Er 0.97060 0.91957 0.20511 1.00000
  Er3 Er 0.79489 0.76549 0.71446 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Er5 Er 0.28554 0.08043 0.05103 1.00000
  Pu1 Pu 0.25000 0.50000 0.75000 1.00000
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