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Sr3(PuNi)2

Alexandria ALEX

Alex-ID: agm009959552 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(PuNi)2
Alex-ID
agm009959552
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.82
ų
Cell a
4.0634
Å
Cell b
6.3656
Å
Cell c
9.2756
Å
α angle
74.61
°
β angle
77.33
°
γ angle
71.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(PuNi)2
Sr
3.00 · 42.9%
Pu
2.00 · 28.6%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2049
eV/atom
Formation energy
0.0866
eV/atom
Corrected total energy
-44.6941
eV
Raw total energy
-44.6941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
21.1115
Total magnetisation
12.0452
μB

Additional Information

Prototype ID

A2B2C3_433_spg12

Decomposition

PuNi2 Sr Pu

Computed at

2024-07-11 04:58:38.908991

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: agm009959552).

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 agm009959552
data_agm009959552
_cell_length_a     4.06336
_cell_length_b     6.36563
_cell_length_c     9.27560
_cell_angle_alpha  74.61039
_cell_angle_beta   77.33246
_cell_angle_gamma  71.38190
_cell_volume       216.82252
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.34089 0.54236 0.77488 1.00000
  Sr3 Sr 0.65911 0.45764 0.22512 1.00000
  Pu1 Pu 0.87133 0.81524 0.44273 1.00000
  Pu2 Pu 0.12867 0.18476 0.55727 1.00000
  Ni1 Ni 0.34471 0.03358 0.27802 1.00000
  Ni2 Ni 0.65529 0.96642 0.72198 1.00000
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