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TbPu4Te5

Alexandria ALEX

Alex-ID: agm006102004 · Space group: Immm (#71)

Basic Information

Formula
TbPu4Te5
Alex-ID
agm006102004
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
305.92
ų
Cell a
4.4201
Å
Cell b
6.2579
Å
Cell c
11.7042
Å
α angle
105.51
°
β angle
100.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu4Te5
Tb
1.00 · 10.0%
Pu
4.00 · 40.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.1420
eV/atom
Corrected total energy
-89.0884
eV
Raw total energy
-89.0884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
44.9086
Total magnetisation
23.5217
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

TbPu2Te3 PuTe

Computed at

2023-10-18 08:10:42

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: agm006102004).

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 agm006102004
data_agm006102004
_cell_length_a     4.42010
_cell_length_b     6.25793
_cell_length_c     11.70424
_cell_angle_alpha  105.50581
_cell_angle_beta   100.88422
_cell_angle_gamma  90.00000
_cell_volume       305.91588
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.40050 0.40050 0.80099 1.00000
  Pu2 Pu 0.80081 0.80081 0.60162 1.00000
  Pu3 Pu 0.19919 0.19919 0.39838 1.00000
  Pu4 Pu 0.59950 0.59950 0.19901 1.00000
  Te1 Te 0.59876 0.09876 0.19752 1.00000
  Te2 Te 0.79997 0.29997 0.59993 1.00000
  Te3 Te 0.20003 0.70003 0.40007 1.00000
  Te4 Te 0.00000 0.50000 0.00000 1.00000
  Te5 Te 0.40124 0.90124 0.80248 1.00000
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