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Ac2PuGeN5

Alexandria ALEX

Alex-ID: agm005149700 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2PuGeN5
Alex-ID
agm005149700
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
288.76
ų
Cell a
3.5315
Å
Cell b
7.5914
Å
Cell c
11.0748
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PuGeN5
Ac
4.00 · 22.2%
Pu
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-1.0408
eV/atom
Corrected total energy
-152.5910
eV
Raw total energy
-152.5910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
11.5911
Total magnetisation
5.9480
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

AcGeN2 AcPuN3

Computed at

2023-01-16 18:52:37.861157

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: agm005149700).

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 agm005149700
data_agm005149700
_cell_length_a     3.53147
_cell_length_b     7.59145
_cell_length_c     11.07477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.44989
_cell_volume       288.75988
_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 0.86375 0.72750 0.82259 1.00000
  Ac2 Ac 0.10885 0.21771 0.67903 1.00000
  Ac3 Ac 0.13625 0.27250 0.32259 1.00000
  Ac4 Ac 0.89115 0.78229 0.17903 1.00000
  Pu1 Pu 0.80087 0.60174 0.52706 1.00000
  Pu2 Pu 0.19913 0.39826 0.02706 1.00000
  Ge1 Ge 0.54955 0.09909 0.93277 1.00000
  Ge2 Ge 0.45045 0.90091 0.43277 1.00000
  N1 N 0.33894 0.67789 0.01000 1.00000
  N2 N 0.67812 0.35624 0.89062 1.00000
  N3 N 0.49120 0.98240 0.78768 1.00000
  N4 N 0.28848 0.57696 0.65238 1.00000
  N5 N 0.96008 0.92015 0.52185 1.00000
  N6 N 0.66106 0.32211 0.51000 1.00000
  N7 N 0.32188 0.64376 0.39062 1.00000
  N8 N 0.50880 0.01760 0.28768 1.00000
  N9 N 0.71152 0.42304 0.15238 1.00000
  N10 N 0.03992 0.07985 0.02185 1.00000
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