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Pu3(TcGe2)2

Alexandria ALEX

Alex-ID: agm005662433 · Space group: C2/m (#12)

Basic Information

Formula
Pu3(TcGe2)2
Alex-ID
agm005662433
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.41
ų
Cell a
4.3806
Å
Cell b
5.8063
Å
Cell c
8.1809
Å
α angle
106.51
°
β angle
90.00
°
γ angle
112.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(TcGe2)2
Pu
3.00 · 33.3%
Tc
2.00 · 22.2%
Ge
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.3472
eV/atom
Corrected total energy
-85.3218
eV
Raw total energy
-85.3218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
26.0461
Total magnetisation
15.1564
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

Pu4Tc7Ge6 Pu2Tc3Ge4 PuGe

Computed at

2023-06-27 05:26:11.672286

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: agm005662433).

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 agm005662433
data_agm005662433
_cell_length_a     4.38058
_cell_length_b     5.80629
_cell_length_c     8.18092
_cell_angle_alpha  106.50925
_cell_angle_beta   89.99997
_cell_angle_gamma  112.16201
_cell_volume       183.41219
_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 0.63150 0.26300 0.68918 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.36850 0.73700 0.31082 1.00000
  Tc1 Tc 0.68775 0.37550 0.36562 1.00000
  Tc2 Tc 0.31225 0.62450 0.63438 1.00000
  Ge1 Ge 0.70827 0.41654 0.07099 1.00000
  Ge2 Ge 0.29173 0.58346 0.92901 1.00000
  Ge3 Ge 0.91473 0.82946 0.60259 1.00000
  Ge4 Ge 0.08527 0.17054 0.39741 1.00000
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