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PrPuTcGe2

Alexandria ALEX

Alex-ID: agm005017368 · Space group: I-4m2 (#119)

Basic Information

Formula
PrPuTcGe2
Alex-ID
agm005017368
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
108.65
ų
Cell a
4.1269
Å
Cell b
4.1269
Å
Cell c
7.0153
Å
α angle
107.11
°
β angle
107.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPuTcGe2
Pr
1.00 · 20.0%
Pu
1.00 · 20.0%
Tc
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1690
eV/atom
Formation energy
-0.3764
eV/atom
Corrected total energy
-40.5983
eV
Raw total energy
-40.5983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
9.4784
Total magnetisation
4.3572
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Pu4TcGe3 Pr(Tc2Ge)2 Pu4Tc7Ge6 PrGe

Computed at

2022-08-04 05:38:26.623953

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: agm005017368).

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 agm005017368
data_agm005017368
_cell_length_a     4.12694
_cell_length_b     4.12694
_cell_length_c     7.01531
_cell_angle_alpha  107.10583
_cell_angle_beta   107.10583
_cell_angle_gamma  90.00000
_cell_volume       108.65417
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.59835 0.59835 0.19669 1.00000
  Ge2 Ge 0.40165 0.40165 0.80331 1.00000
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