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Sm4PuAu5

Alexandria ALEX

Alex-ID: agm003646367 · Space group: P4/mmm (#123)

Basic Information

Formula
Sm4PuAu5
Alex-ID
agm003646367
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
243.95
ų
Cell a
3.6362
Å
Cell b
3.6362
Å
Cell c
18.4507
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4PuAu5
Sm
4.00 · 40.0%
Pu
1.00 · 10.0%
Au
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2775
eV/atom
Formation energy
-0.4651
eV/atom
Corrected total energy
-54.2636
eV
Raw total energy
-54.2636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4467
Total magnetisation
-0.0417
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

PuAu SmAu

Computed at

2022-05-04 00:20:23.518371

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: agm003646367).

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 agm003646367
data_agm003646367
_cell_length_a     3.63618
_cell_length_b     3.63618
_cell_length_c     18.45069
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.95130
_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 0.00000 0.00000 0.19677 1.00000
  Sm2 Sm 0.00000 0.00000 0.39891 1.00000
  Sm3 Sm 0.00000 0.00000 0.60109 1.00000
  Sm4 Sm 0.00000 0.00000 0.80323 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.09682 1.00000
  Au2 Au 0.50000 0.50000 0.29877 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.50000 0.50000 0.70123 1.00000
  Au5 Au 0.50000 0.50000 0.90318 1.00000
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