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Tb3Tm6Pu

Alexandria ALEX

Alex-ID: agm006013349 · Space group: P-1 (#2)

Basic Information

Formula
Tb3Tm6Pu
Alex-ID
agm006013349
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
301.80
ų
Cell a
9.2663
Å
Cell b
9.2429
Å
Cell c
6.0501
Å
α angle
109.14
°
β angle
139.87
°
γ angle
64.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Tm6Pu
Tb
3.00 · 30.0%
Tm
6.00 · 60.0%
Pu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
0.0456
eV/atom
Corrected total energy
-54.6021
eV
Raw total energy
-54.6021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
19.5748
Total magnetisation
6.7758
μB

Additional Information

Prototype ID

AB3C6_1157_spg2

Decomposition

Tb5Tm4 TbTm5 Pu

Computed at

2023-09-22 17:05:30

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: agm006013349).

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 agm006013349
data_agm006013349
_cell_length_a     9.26625
_cell_length_b     9.24292
_cell_length_c     6.05015
_cell_angle_alpha  109.13645
_cell_angle_beta   139.86681
_cell_angle_gamma  64.63391
_cell_volume       301.79912
_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 0.99316 0.20324 0.59430 1.00000
  Tb2 Tb 0.00684 0.79676 0.40570 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.49823 0.30341 0.40254 1.00000
  Tm2 Tm 0.99902 0.59834 0.79283 1.00000
  Tm3 Tm 0.50177 0.69659 0.59746 1.00000
  Tm4 Tm 0.00098 0.40166 0.20717 1.00000
  Tm5 Tm 0.49907 0.10346 0.80171 1.00000
  Tm6 Tm 0.50093 0.89654 0.19829 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
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