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TbNd3(PuTe3)2

Alexandria ALEX

Alex-ID: agm040558316 · Space group: C2/m (#12)

Basic Information

Formula
TbNd3(PuTe3)2
Alex-ID
agm040558316
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.04
ų
Cell a
7.6788
Å
Cell b
7.6788
Å
Cell c
7.7784
Å
α angle
80.53
°
β angle
80.53
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd3(PuTe3)2
Tb
1.00 · 8.3%
Nd
3.00 · 25.0%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.3107
eV/atom
Corrected total energy
-82.1916
eV
Raw total energy
-82.1916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.3000
Total magnetisation
11.8789
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Nd2PuTe3 TbPuTe2 TbTe

Computed at

2024-11-09 05:41:17.395869

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: agm040558316).

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 agm040558316
data_agm040558316
_cell_length_a     7.67877
_cell_length_b     7.67877
_cell_length_c     7.77839
_cell_angle_alpha  80.52672
_cell_angle_beta   80.52672
_cell_angle_gamma  120.00312
_cell_volume       375.04477
_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
  Nd1 Nd 0.83152 0.16848 0.00000 1.00000
  Nd2 Nd 0.16848 0.83152 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.66621 0.33379 0.50000 1.00000
  Pu2 Pu 0.33379 0.66621 0.50000 1.00000
  Te1 Te 0.58808 0.91970 0.74159 1.00000
  Te2 Te 0.75037 0.75037 0.25541 1.00000
  Te3 Te 0.41192 0.08030 0.25841 1.00000
  Te4 Te 0.91970 0.58808 0.74159 1.00000
  Te5 Te 0.24963 0.24963 0.74459 1.00000
  Te6 Te 0.08030 0.41192 0.25841 1.00000
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