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Tb2DyPuH8

Alexandria ALEX

Alex-ID: agm007533765 · Space group: I-4m2 (#119)

Basic Information

Formula
Tb2DyPuH8
Alex-ID
agm007533765
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
143.00
ų
Cell a
6.3924
Å
Cell b
6.3924
Å
Cell c
6.3924
Å
α angle
131.61
°
β angle
131.61
°
γ angle
70.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DyPuH8
Tb
2.00 · 16.7%
Dy
1.00 · 8.3%
Pu
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.6942
eV/atom
Corrected total energy
-62.4489
eV
Raw total energy
-62.4489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
7.3997
Total magnetisation
5.2598
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

Tb3DyH8 Pu2H5 TbDy3H8 Pu

Computed at

2024-10-13 05:09:47.788902

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: agm007533765).

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 agm007533765
data_agm007533765
_cell_length_a     6.39242
_cell_length_b     6.39242
_cell_length_c     6.39242
_cell_angle_alpha  131.61441
_cell_angle_beta   131.61441
_cell_angle_gamma  70.83870
_cell_volume       143.00105
_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 0.25000 0.75000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.75000 0.25000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.62356 0.62153 0.49774 1.00000
  H2 H 0.12378 0.62153 0.99797 1.00000
  H3 H 0.87418 0.37644 0.99797 1.00000
  H4 H 0.37847 0.87622 0.00203 1.00000
  H5 H 0.12378 0.12582 0.50226 1.00000
  H6 H 0.87418 0.87622 0.49774 1.00000
  H7 H 0.62356 0.12582 0.00203 1.00000
  H8 H 0.37847 0.37644 0.50226 1.00000
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