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Sr2(PuFe)3

Alexandria ALEX

Alex-ID: agm010070264 · Space group: Cmcm (#63)

Basic Information

Formula
Sr2(PuFe)3
Alex-ID
agm010070264
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
431.72
ų
Cell a
10.9152
Å
Cell b
10.9152
Å
Cell c
9.1815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2(PuFe)3
Sr
4.00 · 25.0%
Pu
6.00 · 37.5%
Fe
6.00 · 37.5%

Energy & Stability

Energy above hull
0.3700
eV/atom
Formation energy
0.3337
eV/atom
Corrected total energy
-138.1865
eV
Raw total energy
-138.1864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
29.7960
Total magnetisation
6.7939
μB

Additional Information

Prototype ID

A2B3C3_1775_spg63

Decomposition

PuFe2 Sr Pu

Computed at

2024-04-17 15:38:41.912084

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: agm010070264).

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 agm010070264
data_agm010070264
_cell_length_a     10.91518
_cell_length_b     10.91518
_cell_length_c     9.18153
_cell_angle_alpha  89.99743
_cell_angle_beta   89.99743
_cell_angle_gamma  156.75519
_cell_volume       431.71829
_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 0.83532 0.16434 0.47148 1.00000
  Sr2 Sr 0.16434 0.83532 0.97148 1.00000
  Sr3 Sr 0.83566 0.16468 0.02852 1.00000
  Sr4 Sr 0.16468 0.83566 0.52852 1.00000
  Pu1 Pu 0.99427 0.00565 0.12640 1.00000
  Pu2 Pu 0.00565 0.99427 0.62640 1.00000
  Pu3 Pu 0.99435 0.00573 0.37360 1.00000
  Pu4 Pu 0.00573 0.99435 0.87360 1.00000
  Pu5 Pu 0.57219 0.42781 0.25000 1.00000
  Pu6 Pu 0.42781 0.57219 0.75000 1.00000
  Fe1 Fe 0.55993 0.44000 0.01540 1.00000
  Fe2 Fe 0.44000 0.55993 0.51540 1.00000
  Fe3 Fe 0.56000 0.44007 0.48460 1.00000
  Fe4 Fe 0.44007 0.56000 0.98460 1.00000
  Fe5 Fe 0.42414 0.57586 0.25000 1.00000
  Fe6 Fe 0.57586 0.42414 0.75000 1.00000
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