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Ac2Pu2Ge2O

Alexandria ALEX

Alex-ID: agm024786982 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Pu2Ge2O
Alex-ID
agm024786982
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
186.25
ų
Cell a
9.0475
Å
Cell b
9.0475
Å
Cell c
9.0475
Å
α angle
149.86
°
β angle
149.86
°
γ angle
43.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pu2Ge2O
Ac
2.00 · 28.6%
Pu
2.00 · 28.6%
Ge
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-1.2575
eV/atom
Corrected total energy
-59.8761
eV
Raw total energy
-59.1738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
13.8923
Total magnetisation
11.7660
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Pu5Ge3 Ac4Ge3 Ac2O3 Pu

Computed at

2025-05-07 19:24:39

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: agm024786982).

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 agm024786982
data_agm024786982
_cell_length_a     9.04747
_cell_length_b     9.04747
_cell_length_c     9.04747
_cell_angle_alpha  149.85793
_cell_angle_beta   149.85793
_cell_angle_gamma  43.14999
_cell_volume       186.24984
_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 0.17405 0.17405 0.00000 1.00000
  Ac2 Ac 0.82595 0.82595 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.37171 0.37171 0.00000 1.00000
  Ge2 Ge 0.62829 0.62829 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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