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Pu3(TcGe)4

Alexandria ALEX

Alex-ID: agm005706572 · Space group: Immm (#71)

Basic Information

Formula
Pu3(TcGe)4
Alex-ID
agm005706572
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
201.73
ų
Cell a
4.2491
Å
Cell b
6.4619
Å
Cell c
8.3026
Å
α angle
112.90
°
β angle
104.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(TcGe)4
Pu
3.00 · 27.3%
Tc
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.2817
eV/atom
Corrected total energy
-106.0284
eV
Raw total energy
-106.0284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
21.9287
Total magnetisation
13.3676
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Pu4Tc7Ge6 Pu4TcGe3 PuGe

Computed at

2023-06-29 20:38:17.805818

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: agm005706572).

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 agm005706572
data_agm005706572
_cell_length_a     4.24909
_cell_length_b     6.46188
_cell_length_c     8.30264
_cell_angle_alpha  112.90140
_cell_angle_beta   104.82622
_cell_angle_gamma  90.00000
_cell_volume       201.73265
_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 0.14160 0.14160 0.28321 1.00000
  Pu2 Pu 0.85840 0.85840 0.71679 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Tc1 Tc 0.33033 0.10314 0.66066 1.00000
  Tc2 Tc 0.66967 0.44248 0.33933 1.00000
  Tc3 Tc 0.66967 0.89686 0.33933 1.00000
  Tc4 Tc 0.33033 0.55752 0.66066 1.00000
  Ge1 Ge 0.19835 0.69835 0.39670 1.00000
  Ge2 Ge 0.80165 0.30165 0.60330 1.00000
  Ge3 Ge 0.50000 0.80769 0.00000 1.00000
  Ge4 Ge 0.50000 0.19231 1.00000 1.00000
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