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Sm(PuAu2)4

Alexandria ALEX

Alex-ID: agm097310328 · Space group: Cm (#8)

Basic Information

Formula
Sm(PuAu2)4
Alex-ID
agm097310328
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
307.16
ų
Cell a
3.9488
Å
Cell b
8.7670
Å
Cell c
10.1670
Å
α angle
63.37
°
β angle
101.16
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(PuAu2)4
Sm
1.00 · 7.7%
Pu
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-0.4192
eV/atom
Corrected total energy
-93.7194
eV
Raw total energy
-93.7194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
49.6792
Total magnetisation
11.8225
μB

Additional Information

Prototype ID

AB4C8_793_spg1

Decomposition

SmAu2 PuAu PuAu2

Computed at

2025-06-19 03:35:01

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: agm097310328).

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 agm097310328
data_agm097310328
_cell_length_a     3.94875
_cell_length_b     8.76700
_cell_length_c     10.16696
_cell_angle_alpha  63.37271
_cell_angle_beta   101.16164
_cell_angle_gamma  89.98625
_cell_volume       307.16362
_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 0.28136 0.02291 0.87093 1.00000
  Pu1 Pu 0.95175 0.94595 0.21082 1.00000
  Pu2 Pu 0.86480 0.51821 0.03747 1.00000
  Pu3 Pu 0.08397 0.49038 0.47560 1.00000
  Pu4 Pu 0.08694 0.02834 0.48151 1.00000
  Au1 Au 0.36978 0.23999 0.04718 1.00000
  Au2 Au 0.43770 0.69264 0.18259 1.00000
  Au3 Au 0.22151 0.60401 0.75058 1.00000
  Au4 Au 0.65003 0.19857 0.60796 1.00000
  Au5 Au 0.58794 0.75469 0.48354 1.00000
  Au6 Au 0.49327 0.32672 0.29449 1.00000
  Au7 Au 0.74978 0.33882 0.80702 1.00000
  Au8 Au 0.72116 0.83877 0.75031 1.00000
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