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Pu4ReGe3

Alexandria ALEX

Alex-ID: agm013974797 · Space group: I4/mcm (#140)

Basic Information

Formula
Pu4ReGe3
Alex-ID
agm013974797
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
335.03
ų
Cell a
8.3498
Å
Cell b
8.3498
Å
Cell c
8.3498
Å
α angle
95.91
°
β angle
95.91
°
γ angle
142.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4ReGe3
Pu
8.00 · 50.0%
Re
2.00 · 12.5%
Ge
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.3691
eV/atom
Corrected total energy
-173.1618
eV
Raw total energy
-173.1618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
49.6538
Total magnetisation
42.4386
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

Pu5Ge3 Re PuGe

Computed at

2024-09-26 07:08:01.366485

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: agm013974797).

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 agm013974797
data_agm013974797
_cell_length_a     8.34984
_cell_length_b     8.34984
_cell_length_c     8.34984
_cell_angle_alpha  95.90524
_cell_angle_beta   95.90524
_cell_angle_gamma  142.58288
_cell_volume       335.03206
_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 0.27107 0.41196 0.68303 1.00000
  Pu2 Pu 0.72893 0.58804 0.31697 1.00000
  Pu3 Pu 0.41196 0.72893 0.14089 1.00000
  Pu4 Pu 0.77107 0.08804 0.85911 1.00000
  Pu5 Pu 0.58804 0.27107 0.85911 1.00000
  Pu6 Pu 0.22893 0.91196 0.14089 1.00000
  Pu7 Pu 0.91196 0.77107 0.68303 1.00000
  Pu8 Pu 0.08804 0.22893 0.31697 1.00000
  Re1 Re 0.75000 0.25000 0.50000 1.00000
  Re2 Re 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.25000 0.25000 0.00000 1.00000
  Ge2 Ge 0.75000 0.75000 0.00000 1.00000
  Ge3 Ge 0.85438 0.35438 0.20875 1.00000
  Ge4 Ge 0.14562 0.64562 0.79125 1.00000
  Ge5 Ge 0.35438 0.14562 0.50000 1.00000
  Ge6 Ge 0.64562 0.85438 0.50000 1.00000
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