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TbPuNiTe3

Alexandria ALEX

Alex-ID: agm047758979 · Space group: P2_1/m (#11)

Basic Information

Formula
TbPuNiTe3
Alex-ID
agm047758979
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
344.93
ų
Cell a
4.1687
Å
Cell b
8.4730
Å
Cell c
9.8845
Å
α angle
81.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPuNiTe3
Tb
2.00 · 16.7%
Pu
2.00 · 16.7%
Ni
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-0.9580
eV/atom
Corrected total energy
-79.8423
eV
Raw total energy
-79.8423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
26.4042
Total magnetisation
10.2503
μB

Additional Information

Prototype ID

ABCD3_45_spg11

Decomposition

Pu3Te4 Tb2Te3 Ni3Te2 Ni

Computed at

2024-11-02 05:06:42.995033

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: agm047758979).

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 agm047758979
data_agm047758979
_cell_length_a     4.16873
_cell_length_b     8.47305
_cell_length_c     9.88446
_cell_angle_alpha  81.10069
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.93480
_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 0.75000 0.66116 0.20969 1.00000
  Tb2 Tb 0.25000 0.33884 0.79031 1.00000
  Pu1 Pu 0.75000 0.16037 0.33511 1.00000
  Pu2 Pu 0.25000 0.83963 0.66489 1.00000
  Ni1 Ni 0.75000 0.57004 0.92386 1.00000
  Ni2 Ni 0.25000 0.42996 0.07614 1.00000
  Te1 Te 0.25000 0.42317 0.34579 1.00000
  Te2 Te 0.75000 0.57683 0.65421 1.00000
  Te3 Te 0.75000 0.26392 0.02483 1.00000
  Te4 Te 0.25000 0.73608 0.97517 1.00000
  Te5 Te 0.25000 0.88830 0.33676 1.00000
  Te6 Te 0.75000 0.11170 0.66324 1.00000
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