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Tb3Pr(PuTe3)2

Alexandria ALEX

Alex-ID: agm044385529 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Pr(PuTe3)2
Alex-ID
agm044385529
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.02
ų
Cell a
7.6272
Å
Cell b
7.6272
Å
Cell c
7.7003
Å
α angle
80.49
°
β angle
99.51
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr(PuTe3)2
Tb
3.00 · 25.0%
Pr
1.00 · 8.3%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.2804
eV/atom
Corrected total energy
-81.5595
eV
Raw total energy
-81.5595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
23.7935
Total magnetisation
12.0064
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

TbPrTe2 TbPuTe2

Computed at

2025-01-19 11:16:46

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: agm044385529).

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 agm044385529
data_agm044385529
_cell_length_a     7.62721
_cell_length_b     7.62721
_cell_length_c     7.70026
_cell_angle_alpha  80.49010
_cell_angle_beta   99.50990
_cell_angle_gamma  59.97021
_cell_volume       366.02085
_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 0.16348 0.16348 0.50000 1.00000
  Tb2 Tb 0.83652 0.83652 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.33260 0.33260 0.00000 1.00000
  Pu2 Pu 0.66740 0.66740 0.00000 1.00000
  Te1 Te 0.42484 0.91392 0.25728 1.00000
  Te2 Te 0.25442 0.74558 0.74507 1.00000
  Te3 Te 0.57516 0.08608 0.74272 1.00000
  Te4 Te 0.08608 0.57516 0.25728 1.00000
  Te5 Te 0.74558 0.25442 0.25493 1.00000
  Te6 Te 0.91392 0.42484 0.74272 1.00000
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