Navigation

HEAS Data Platform · Materials Science Database

Tb2Pu3Ge4

Alexandria ALEX

Alex-ID: agm005677585 · Space group: P2_1/c (#14)

Basic Information

Formula
Tb2Pu3Ge4
Alex-ID
agm005677585
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
433.12
ų
Cell a
7.5577
Å
Cell b
7.8374
Å
Cell c
7.8149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pu3Ge4
Tb
4.00 · 22.2%
Pu
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.5775
eV/atom
Corrected total energy
-151.8549
eV
Raw total energy
-151.8549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
43.4484
Total magnetisation
32.9653
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

PuGe Pu5Ge3 TbGe

Computed at

2023-06-27 07:20:39.977775

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: agm005677585).

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 agm005677585
data_agm005677585
_cell_length_a     7.55771
_cell_length_b     7.83737
_cell_length_c     7.81491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.66262
_cell_volume       433.12139
_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 0.56074 0.18927 0.31434 1.00000
  Tb2 Tb 0.93926 0.81073 0.81434 1.00000
  Tb3 Tb 0.43926 0.81073 0.68566 1.00000
  Tb4 Tb 0.06074 0.18927 0.18566 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.71455 0.24383 0.83336 1.00000
  Pu4 Pu 0.78545 0.75617 0.33336 1.00000
  Pu5 Pu 0.28545 0.75617 0.16664 1.00000
  Pu6 Pu 0.21455 0.24383 0.66664 1.00000
  Ge1 Ge 0.81883 0.07916 0.53685 1.00000
  Ge2 Ge 0.68117 0.92084 0.03685 1.00000
  Ge3 Ge 0.18117 0.92084 0.46315 1.00000
  Ge4 Ge 0.31883 0.07916 0.96315 1.00000
  Ge5 Ge 0.88251 0.49025 0.12448 1.00000
  Ge6 Ge 0.61749 0.50975 0.62448 1.00000
  Ge7 Ge 0.11749 0.50975 0.87552 1.00000
  Ge8 Ge 0.38251 0.49025 0.37552 1.00000
Get direct link