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Ac5Pu2Ge5

Alexandria ALEX

Alex-ID: agm003373340 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Pu2Ge5
Alex-ID
agm003373340
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.61
ų
Cell a
4.4585
Å
Cell b
7.8244
Å
Cell c
12.8922
Å
α angle
108.95
°
β angle
90.00
°
γ angle
106.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Pu2Ge5
Ac
5.00 · 41.7%
Pu
2.00 · 16.7%
Ge
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1908
eV/atom
Formation energy
-0.4425
eV/atom
Corrected total energy
-77.6026
eV
Raw total energy
-77.6026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
25.2453
Total magnetisation
11.1327
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Ac2Pu3Ge4 Pu5Ge3 Ac4Ge3

Computed at

2022-02-08 20:20:43.330256

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: agm003373340).

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 agm003373340
data_agm003373340
_cell_length_a     4.45852
_cell_length_b     7.82435
_cell_length_c     12.89219
_cell_angle_alpha  108.94894
_cell_angle_beta   90.00000
_cell_angle_gamma  106.55366
_cell_volume       405.61337
_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
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.65679 0.31357 0.03986 1.00000
  Ac3 Ac 0.73581 0.47162 0.35068 1.00000
  Ac4 Ac 0.26419 0.52838 0.64932 1.00000
  Ac5 Ac 0.34321 0.68643 0.96014 1.00000
  Pu1 Pu 0.04956 0.09912 0.79186 1.00000
  Pu2 Pu 0.95044 0.90088 0.20814 1.00000
  Ge1 Ge 0.11016 0.22033 0.41337 1.00000
  Ge2 Ge 0.68636 0.37273 0.79481 1.00000
  Ge3 Ge 0.31364 0.62727 0.20519 1.00000
  Ge4 Ge 0.88984 0.77967 0.58663 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
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