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Tb2Tm6Pu

Alexandria ALEX

Alex-ID: agm005651900 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Tm6Pu
Alex-ID
agm005651900
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.31
ų
Cell a
4.9260
Å
Cell b
7.8148
Å
Cell c
9.2302
Å
α angle
95.00
°
β angle
122.26
°
γ angle
108.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm6Pu
Tb
2.00 · 22.2%
Tm
6.00 · 66.7%
Pu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
0.0472
eV/atom
Corrected total energy
-50.0006
eV
Raw total energy
-50.0006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
16.9408
Total magnetisation
6.1908
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

Tb5Tm4 TbTm5 Pu

Computed at

2023-07-12 22:56:51.769003

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: agm005651900).

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 agm005651900
data_agm005651900
_cell_length_a     4.92603
_cell_length_b     7.81482
_cell_length_c     9.23015
_cell_angle_alpha  94.99997
_cell_angle_beta   122.26009
_cell_angle_gamma  108.38076
_cell_volume       270.30993
_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 0.88512 0.11085 0.32961 1.00000
  Tb2 Tb 0.11487 0.88915 0.67035 1.00000
  Tm1 Tm 0.78049 0.22161 0.66966 1.00000
  Tm2 Tm 0.55168 0.44161 0.33095 1.00000
  Tm3 Tm 0.21972 0.77854 0.33047 1.00000
  Tm4 Tm 0.66448 0.32967 0.99983 1.00000
  Tm5 Tm 0.44824 0.55826 0.66901 1.00000
  Tm6 Tm 0.33555 0.67036 0.00026 1.00000
  Pu1 Pu 0.99986 0.99996 0.99987 1.00000
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