Navigation

HEAS Data Platform · Materials Science Database

TbPuGe

Alexandria ALEX

Alex-ID: agm015583571 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
TbPuGe
Alex-ID
agm015583571
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
146.57
ų
Cell a
4.1870
Å
Cell b
4.1870
Å
Cell c
8.3607
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPuGe
Tb
2.00 · 33.3%
Pu
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.5509
eV/atom
Corrected total energy
-50.4689
eV
Raw total energy
-50.4689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
12.9867
Total magnetisation
11.0424
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

Tb4Ge3 Pu5Ge3 Pu

Computed at

2025-04-16 14:42:55

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: agm015583571).

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 agm015583571
data_agm015583571
_cell_length_a     4.18701
_cell_length_b     4.18701
_cell_length_c     8.36072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.57206
_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 0.35708 1.00000
  Tb2 Tb 0.00000 0.50000 0.64292 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.27830 1.00000
  Ge2 Ge 0.50000 0.00000 0.72170 1.00000
Get direct link