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Tb3Nd8Pu

Alexandria ALEX

Alex-ID: agm006014512 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Nd8Pu
Alex-ID
agm006014512
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.94
ų
Cell a
12.0050
Å
Cell b
12.7487
Å
Cell c
9.8528
Å
α angle
147.18
°
β angle
90.00
°
γ angle
118.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd8Pu
Tb
3.00 · 25.0%
Nd
8.00 · 66.7%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
0.1394
eV/atom
Corrected total energy
-64.7348
eV
Raw total energy
-64.7348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
26.0108
Total magnetisation
6.8404
μB

Additional Information

Prototype ID

AB3C8_298_spg42

Decomposition

Tb5Nd3 Nd Pu

Computed at

2023-09-12 06:44:08

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: agm006014512).

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 agm006014512
data_agm006014512
_cell_length_a     12.00502
_cell_length_b     12.74868
_cell_length_c     9.85282
_cell_angle_alpha  147.17819
_cell_angle_beta   89.99999
_cell_angle_gamma  118.08843
_cell_volume       404.93662
_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 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.32149 0.64298 0.96638 1.00000
  Nd2 Nd 0.67851 0.35702 0.03362 1.00000
  Nd3 Nd 0.30944 0.13989 0.97512 1.00000
  Nd4 Nd 0.83045 0.13989 0.97512 1.00000
  Nd5 Nd 0.81940 0.63880 0.97822 1.00000
  Nd6 Nd 0.18060 0.36120 0.02178 1.00000
  Nd7 Nd 0.16955 0.86011 0.02488 1.00000
  Nd8 Nd 0.69056 0.86011 0.02488 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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