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HEAS Data Platform · Materials Science Database

Ac2PuNi4Sb3

Alexandria ALEX

Alex-ID: agm004532091 · Space group: P-4m2 (#115)

Basic Information

Formula
Ac2PuNi4Sb3
Alex-ID
agm004532091
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
219.42
ų
Cell a
4.5521
Å
Cell b
4.5521
Å
Cell c
10.5889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PuNi4Sb3
Ac
2.00 · 20.0%
Pu
1.00 · 10.0%
Ni
4.00 · 40.0%
Sb
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.5782
eV/atom
Corrected total energy
-63.8338
eV
Raw total energy
-63.8338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
11.7964
Total magnetisation
-5.3002
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Pu3Ni3Sb4 PuNi5 Ac(NiSb)2 AcSb

Computed at

2022-06-21 19:03:41.512305

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: agm004532091).

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 agm004532091
data_agm004532091
_cell_length_a     4.55207
_cell_length_b     4.55207
_cell_length_c     10.58887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.41551
_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 0.22723 1.00000
  Ac2 Ac 0.00000 0.50000 0.77277 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.63900 1.00000
  Ni4 Ni 0.00000 0.50000 0.36100 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.87967 1.00000
  Sb3 Sb 0.00000 0.50000 0.12033 1.00000
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