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Pu10CuGe7

Alexandria ALEX

Alex-ID: agm008294586 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
Pu10CuGe7
Alex-ID
agm008294586
Elements
3
Sites
18
Space group
P-31m (#162)
Crystal system
trigonal
Volume
404.45
ų
Cell a
8.7632
Å
Cell b
8.7632
Å
Cell c
6.0815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu10CuGe7
Pu
10.00 · 55.6%
Cu
1.00 · 5.6%
Ge
7.00 · 38.9%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-0.2990
eV/atom
Corrected total energy
-185.1823
eV
Raw total energy
-185.1823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
76.4907
Total magnetisation
-33.6270
μB

Additional Information

Prototype ID

AB7C10_12_spg162

Decomposition

PuCuGe Pu5Ge3 PuGe

Computed at

2024-11-03 14:08:20.060348

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: agm008294586).

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 agm008294586
data_agm008294586
_cell_length_a     8.76320
_cell_length_b     8.76320
_cell_length_c     6.08154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       404.45435
_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 0.66667 0.33333 0.50000 1.00000
  Pu2 Pu 0.33333 0.66667 0.50000 1.00000
  Pu3 Pu 0.33333 0.66667 0.00000 1.00000
  Pu4 Pu 0.66667 0.33333 0.00000 1.00000
  Pu5 Pu 0.29235 0.29235 0.74865 1.00000
  Pu6 Pu 0.00000 0.70765 0.74865 1.00000
  Pu7 Pu 0.70765 0.00000 0.74865 1.00000
  Pu8 Pu 0.70765 0.70765 0.25135 1.00000
  Pu9 Pu 0.00000 0.29235 0.25135 1.00000
  Pu10 Pu 0.29235 0.00000 0.25135 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.63216 0.63216 0.75462 1.00000
  Ge2 Ge 0.00000 0.36784 0.75462 1.00000
  Ge3 Ge 0.36784 0.00000 0.75462 1.00000
  Ge4 Ge 0.36784 0.36784 0.24538 1.00000
  Ge5 Ge 0.00000 0.63216 0.24538 1.00000
  Ge6 Ge 0.63216 0.00000 0.24538 1.00000
  Ge7 Ge 0.00000 0.00000 0.00000 1.00000
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