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Tb6Tm2Pu

Alexandria ALEX

Alex-ID: agm005647780 · Space group: P-1 (#2)

Basic Information

Formula
Tb6Tm2Pu
Alex-ID
agm005647780
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
561.74
ų
Cell a
6.6761
Å
Cell b
6.1857
Å
Cell c
18.7483
Å
α angle
89.94
°
β angle
120.66
°
γ angle
117.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Tm2Pu
Tb
12.00 · 66.7%
Tm
4.00 · 22.2%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
0.0464
eV/atom
Corrected total energy
-101.3034
eV
Raw total energy
-101.3034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
40.9215
Total magnetisation
-13.8088
μB

Additional Information

Prototype ID

AB2C6_2742_spg15

Decomposition

Tb5Tm4 Tb5Tm Pu

Computed at

2023-07-10 12:37:46.925700

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: agm005647780).

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 agm005647780
data_agm005647780
_cell_length_a     6.67606
_cell_length_b     6.18568
_cell_length_c     18.74826
_cell_angle_alpha  89.94050
_cell_angle_beta   120.65882
_cell_angle_gamma  117.55815
_cell_volume       561.74036
_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 0.27901 0.30884 0.52716 1.00000
  Tb2 Tb 0.72369 0.52854 0.97327 1.00000
  Tb3 Tb 0.72099 0.69116 0.47284 1.00000
  Tb4 Tb 0.27631 0.47146 0.02673 1.00000
  Tb5 Tb 0.15908 0.90878 0.91251 1.00000
  Tb6 Tb 0.38897 0.85244 0.64032 1.00000
  Tb7 Tb 0.84092 0.09122 0.08749 1.00000
  Tb8 Tb 0.61103 0.14756 0.35968 1.00000
  Tb9 Tb 0.39338 0.03028 0.14013 1.00000
  Tb10 Tb 0.16549 0.75438 0.41322 1.00000
  Tb11 Tb 0.60662 0.96972 0.85987 1.00000
  Tb12 Tb 0.83451 0.24562 0.58678 1.00000
  Tm1 Tm 0.49970 0.59325 0.25164 1.00000
  Tm2 Tm 0.94276 0.64185 0.19673 1.00000
  Tm3 Tm 0.50030 0.40675 0.74836 1.00000
  Tm4 Tm 0.05724 0.35815 0.80327 1.00000
  Pu1 Pu 0.05420 0.19802 0.30533 1.00000
  Pu2 Pu 0.94580 0.80198 0.69467 1.00000
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