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TbPr2PuTe4

Alexandria ALEX

Alex-ID: agm025990216 · Space group: P2/m (#10)

Basic Information

Formula
TbPr2PuTe4
Alex-ID
agm025990216
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
251.93
ų
Cell a
7.7230
Å
Cell b
4.4294
Å
Cell c
7.7871
Å
α angle
90.00
°
β angle
108.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2PuTe4
Tb
1.00 · 12.5%
Pr
2.00 · 25.0%
Pu
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.3355
eV/atom
Corrected total energy
-51.7828
eV
Raw total energy
-51.7828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.6223
Total magnetisation
5.9469
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

TbPrTe2 Pr2PuTe3 TbPuTe2

Computed at

2025-02-13 10:18:42

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: agm025990216).

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 agm025990216
data_agm025990216
_cell_length_a     7.72299
_cell_length_b     4.42938
_cell_length_c     7.78706
_cell_angle_alpha  90.00000
_cell_angle_beta   108.95860
_cell_angle_gamma  90.00000
_cell_volume       251.93034
_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 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.74817 0.00000 0.73996 1.00000
  Te2 Te 0.25183 0.00000 0.26004 1.00000
  Te3 Te 0.24471 0.50000 0.73869 1.00000
  Te4 Te 0.75529 0.50000 0.26131 1.00000
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