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Tb2Pu2Tc3

Alexandria ALEX

Alex-ID: agm010114540 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb2Pu2Tc3
Alex-ID
agm010114540
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
145.64
ų
Cell a
7.5650
Å
Cell b
7.5650
Å
Cell c
7.5650
Å
α angle
37.76
°
β angle
37.76
°
γ angle
37.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pu2Tc3
Tb
2.00 · 28.6%
Pu
2.00 · 28.6%
Tc
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3781
eV/atom
Formation energy
0.2544
eV/atom
Corrected total energy
-67.2459
eV
Raw total energy
-67.2459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2813
Total magnetisation
9.8432
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Tb2PuTc2 Pu TbTc2

Computed at

2024-07-13 23:50:07.569146

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: agm010114540).

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 agm010114540
data_agm010114540
_cell_length_a     7.56503
_cell_length_b     7.56503
_cell_length_c     7.56503
_cell_angle_alpha  37.75590
_cell_angle_beta   37.75590
_cell_angle_gamma  37.75590
_cell_volume       145.63610
_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 0.27765 0.27765 0.27765 1.00000
  Tb2 Tb 0.72235 0.72235 0.72235 1.00000
  Pu1 Pu 0.43607 0.43607 0.43607 1.00000
  Pu2 Pu 0.56393 0.56393 0.56393 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.12221 0.12221 0.12221 1.00000
  Tc3 Tc 0.87779 0.87779 0.87779 1.00000
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