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Tb12Tm6Pu

Alexandria ALEX

Alex-ID: agm006118525 · Space group: R-3 (#148)

Basic Information

Formula
Tb12Tm6Pu
Alex-ID
agm006118525
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
589.53
ų
Cell a
9.3338
Å
Cell b
9.3338
Å
Cell c
9.3338
Å
α angle
110.94
°
β angle
110.94
°
γ angle
110.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Tm6Pu
Tb
12.00 · 63.2%
Tm
6.00 · 31.6%
Pu
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
0.0334
eV/atom
Corrected total energy
-96.1137
eV
Raw total energy
-96.1137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
31.9371
Total magnetisation
6.5309
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Tb5Tm4 Tb5Tm Pu

Computed at

2023-08-30 01:43:30.941550

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: agm006118525).

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 agm006118525
data_agm006118525
_cell_length_a     9.33385
_cell_length_b     9.33385
_cell_length_c     9.33385
_cell_angle_alpha  110.93870
_cell_angle_beta   110.93870
_cell_angle_gamma  110.93870
_cell_volume       589.52501
_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 0.37156 0.05594 0.58102 1.00000
  Tb2 Tb 0.05594 0.58102 0.37156 1.00000
  Tb3 Tb 0.58102 0.37156 0.05594 1.00000
  Tb4 Tb 0.62844 0.94406 0.41898 1.00000
  Tb5 Tb 0.94406 0.41898 0.62844 1.00000
  Tb6 Tb 0.41898 0.62844 0.94406 1.00000
  Tb7 Tb 0.10515 0.15603 0.73920 1.00000
  Tb8 Tb 0.26080 0.89485 0.84397 1.00000
  Tb9 Tb 0.84397 0.26080 0.89485 1.00000
  Tb10 Tb 0.89485 0.84397 0.26080 1.00000
  Tb11 Tb 0.73920 0.10515 0.15603 1.00000
  Tb12 Tb 0.15603 0.73920 0.10515 1.00000
  Tm1 Tm 0.21050 0.31455 0.47038 1.00000
  Tm2 Tm 0.68545 0.52962 0.78950 1.00000
  Tm3 Tm 0.52962 0.78950 0.68545 1.00000
  Tm4 Tm 0.78950 0.68545 0.52962 1.00000
  Tm5 Tm 0.31455 0.47038 0.21050 1.00000
  Tm6 Tm 0.47038 0.21050 0.31455 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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