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SmPu2Au3

Alexandria ALEX

Alex-ID: agm034301366 · Space group: Immm (#71)

Basic Information

Formula
SmPu2Au3
Alex-ID
agm034301366
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
292.48
ų
Cell a
8.9946
Å
Cell b
8.9946
Å
Cell c
5.2470
Å
α angle
73.02
°
β angle
106.98
°
γ angle
58.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu2Au3
Sm
2.00 · 16.7%
Pu
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.5171
eV/atom
Corrected total energy
-92.6439
eV
Raw total energy
-92.6439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
42.3949
Total magnetisation
-0.1473
μB

Additional Information

Prototype ID

AB2C3_2524_spg1

Decomposition

PuAu SmAu

Computed at

2025-04-14 09:36:43

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: agm034301366).

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 agm034301366
data_agm034301366
_cell_length_a     8.99457
_cell_length_b     8.99457
_cell_length_c     5.24700
_cell_angle_alpha  73.02439
_cell_angle_beta   106.97561
_cell_angle_gamma  58.90568
_cell_volume       292.48491
_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
  Sm1 Sm 0.83342 0.83342 0.00000 1.00000
  Sm2 Sm 0.16658 0.16658 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.66599 0.66599 0.50000 1.00000
  Pu4 Pu 0.33401 0.33401 0.50000 1.00000
  Au1 Au 0.74932 0.25068 0.74933 1.00000
  Au2 Au 0.25068 0.74932 0.25067 1.00000
  Au3 Au 0.41843 0.91677 0.75073 1.00000
  Au4 Au 0.08323 0.58157 0.75073 1.00000
  Au5 Au 0.91677 0.41843 0.24927 1.00000
  Au6 Au 0.58157 0.08323 0.24927 1.00000
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