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Tb6Dy2Pu

Alexandria ALEX

Alex-ID: agm005647967 · Space group: P2_1/c (#14)

Basic Information

Formula
Tb6Dy2Pu
Alex-ID
agm005647967
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
568.87
ų
Cell a
10.0757
Å
Cell b
5.8461
Å
Cell c
9.6637
Å
α angle
87.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Dy2Pu
Tb
12.00 · 66.7%
Dy
4.00 · 22.2%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1597
eV/atom
Formation energy
0.1554
eV/atom
Corrected total energy
-99.8698
eV
Raw total energy
-99.8698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
34.7134
Total magnetisation
12.9591
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

Tb5Dy TbDy5 Pu

Computed at

2023-07-09 18:51:12.086773

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: agm005647967).

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 agm005647967
data_agm005647967
_cell_length_a     10.07567
_cell_length_b     5.84613
_cell_length_c     9.66374
_cell_angle_alpha  87.96722
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       568.87154
_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 0.07863 0.06388 0.82703 1.00000
  Tb2 Tb 0.33173 0.08346 0.51294 1.00000
  Tb3 Tb 0.25538 0.06930 0.17419 1.00000
  Tb4 Tb 0.75538 0.43070 0.32581 1.00000
  Tb5 Tb 0.83173 0.41654 0.98706 1.00000
  Tb6 Tb 0.57863 0.43612 0.67297 1.00000
  Tb7 Tb 0.92137 0.93612 0.17297 1.00000
  Tb8 Tb 0.66827 0.91654 0.48706 1.00000
  Tb9 Tb 0.74462 0.93070 0.82581 1.00000
  Tb10 Tb 0.24462 0.56930 0.67419 1.00000
  Tb11 Tb 0.16827 0.58346 0.01294 1.00000
  Tb12 Tb 0.42137 0.56388 0.32703 1.00000
  Dy1 Dy 0.59252 0.00851 0.14749 1.00000
  Dy2 Dy 0.09252 0.49149 0.35251 1.00000
  Dy3 Dy 0.90748 0.50851 0.64749 1.00000
  Dy4 Dy 0.40748 0.99149 0.85251 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
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