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Tb3Ho2Tm6Pu

Alexandria ALEX

Alex-ID: agm004660596 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Ho2Tm6Pu
Alex-ID
agm004660596
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.78
ų
Cell a
6.0670
Å
Cell b
6.0670
Å
Cell c
11.5586
Å
α angle
95.03
°
β angle
95.03
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho2Tm6Pu
Tb
3.00 · 25.0%
Ho
2.00 · 16.7%
Tm
6.00 · 50.0%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
0.0425
eV/atom
Corrected total energy
-63.7052
eV
Raw total energy
-63.7052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
23.5668
Total magnetisation
6.4419
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Tb5Tm Tb2Ho HoTm5 Pu

Computed at

2022-06-30 06:43:13.551370

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: agm004660596).

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 agm004660596
data_agm004660596
_cell_length_a     6.06702
_cell_length_b     6.06702
_cell_length_c     11.55861
_cell_angle_alpha  95.03311
_cell_angle_beta   95.03311
_cell_angle_gamma  119.98950
_cell_volume       362.78178
_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 0.16734 0.83266 0.50000 1.00000
  Tb2 Tb 0.83266 0.16734 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.33343 0.66657 0.00000 1.00000
  Ho2 Ho 0.66657 0.33343 0.00000 1.00000
  Tm1 Tm 0.91772 0.58843 0.75270 1.00000
  Tm2 Tm 0.75289 0.75289 0.24744 1.00000
  Tm3 Tm 0.08228 0.41157 0.24730 1.00000
  Tm4 Tm 0.58843 0.91772 0.75270 1.00000
  Tm5 Tm 0.24711 0.24711 0.75256 1.00000
  Tm6 Tm 0.41157 0.08228 0.24730 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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