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Pu7TcGe4

Alexandria ALEX

Alex-ID: agm003664571 · Space group: C2/m (#12)

Basic Information

Formula
Pu7TcGe4
Alex-ID
agm003664571
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.93
ų
Cell a
5.4015
Å
Cell b
9.4758
Å
Cell c
6.0381
Å
α angle
83.24
°
β angle
63.43
°
γ angle
73.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7TcGe4
Pu
7.00 · 58.3%
Tc
1.00 · 8.3%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3164
eV/atom
Formation energy
-0.0584
eV/atom
Corrected total energy
-129.8599
eV
Raw total energy
-129.8599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
39.6557
Total magnetisation
15.2620
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Pu5Ge3 Pu Tc

Computed at

2022-04-20 12:04:09.412970

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: agm003664571).

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 agm003664571
data_agm003664571
_cell_length_a     5.40146
_cell_length_b     9.47582
_cell_length_c     6.03811
_cell_angle_alpha  83.24324
_cell_angle_beta   63.43065
_cell_angle_gamma  73.44039
_cell_volume       264.93031
_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
  Pu1 Pu 0.81757 0.90422 0.46063 1.00000
  Pu2 Pu 0.18243 0.09578 0.53937 1.00000
  Pu3 Pu 0.04675 0.64063 0.26587 1.00000
  Pu4 Pu 0.95325 0.35937 0.73413 1.00000
  Pu5 Pu 0.31887 0.58218 0.78009 1.00000
  Pu6 Pu 0.50000 0.00000 0.00000 1.00000
  Pu7 Pu 0.68113 0.41782 0.21991 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.56703 0.23221 0.63372 1.00000
  Ge2 Ge 0.43297 0.76779 0.36628 1.00000
  Ge3 Ge 0.71948 0.67809 0.88295 1.00000
  Ge4 Ge 0.28052 0.32191 0.11705 1.00000
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