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TbPuGe2

Alexandria ALEX

Alex-ID: agm005688652 · Space group: Pmc2_1 (#26)

Basic Information

Formula
TbPuGe2
Alex-ID
agm005688652
Elements
3
Sites
8
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
187.40
ų
Cell a
3.9426
Å
Cell b
5.8383
Å
Cell c
8.1414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPuGe2
Tb
2.00 · 25.0%
Pu
2.00 · 25.0%
Ge
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.6190
eV/atom
Corrected total energy
-61.3497
eV
Raw total energy
-61.3497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
21.8943
Total magnetisation
-12.0027
μB

Additional Information

Prototype ID

ABC2_538_spg26

Decomposition

PuGe TbGe

Computed at

2023-07-12 02:52:29.769004

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: agm005688652).

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 agm005688652
data_agm005688652
_cell_length_a     3.94261
_cell_length_b     5.83832
_cell_length_c     8.14145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.40176
_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 0.36446 0.31794 1.00000
  Tb2 Tb 0.50000 0.63554 0.81794 1.00000
  Pu1 Pu 0.00000 0.13417 0.68122 1.00000
  Pu2 Pu 0.00000 0.86583 0.18122 1.00000
  Ge1 Ge 0.00000 0.60699 0.53826 1.00000
  Ge2 Ge 0.00000 0.39301 0.03826 1.00000
  Ge3 Ge 0.50000 0.88792 0.46258 1.00000
  Ge4 Ge 0.50000 0.11208 0.96258 1.00000
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