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Tb6Dy3Tm2Pu

Alexandria ALEX

Alex-ID: agm004660587 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Dy3Tm2Pu
Alex-ID
agm004660587
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.17
ų
Cell a
6.1163
Å
Cell b
6.1163
Å
Cell c
11.6672
Å
α angle
95.03
°
β angle
95.03
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Dy3Tm2Pu
Tb
6.00 · 50.0%
Dy
3.00 · 25.0%
Tm
2.00 · 16.7%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
0.0433
eV/atom
Corrected total energy
-64.3606
eV
Raw total energy
-64.3606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
23.6466
Total magnetisation
6.6362
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

TbDy5 Tb5Dy DyTm5 Pu

Computed at

2022-06-30 06:46:45.412000

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: agm004660587).

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 agm004660587
data_agm004660587
_cell_length_a     6.11633
_cell_length_b     6.11633
_cell_length_c     11.66717
_cell_angle_alpha  95.02835
_cell_angle_beta   95.02835
_cell_angle_gamma  119.99123
_cell_volume       372.16990
_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 0.91778 0.58778 0.75283 1.00000
  Tb2 Tb 0.75212 0.75212 0.24713 1.00000
  Tb3 Tb 0.08222 0.41222 0.24717 1.00000
  Tb4 Tb 0.58778 0.91778 0.75283 1.00000
  Tb5 Tb 0.24788 0.24788 0.75287 1.00000
  Tb6 Tb 0.41222 0.08222 0.24717 1.00000
  Dy1 Dy 0.16715 0.83285 0.50000 1.00000
  Dy2 Dy 0.83285 0.16715 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.33346 0.66654 0.00000 1.00000
  Tm2 Tm 0.66654 0.33346 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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