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Sm4PuNi10(B2C)5

Alexandria ALEX

Alex-ID: agm011069691 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm4PuNi10(B2C)5
Alex-ID
agm011069691
Elements
5
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.89
ų
Cell a
5.7005
Å
Cell b
5.7005
Å
Cell c
17.7456
Å
α angle
75.25
°
β angle
75.25
°
γ angle
36.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4PuNi10(B2C)5
Sm
4.00 · 13.3%
Pu
1.00 · 3.3%
Ni
10.00 · 33.3%
B
10.00 · 33.3%
C
5.00 · 16.7%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.4563
eV/atom
Corrected total energy
-217.6466
eV
Raw total energy
-217.6466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
20.5016
Total magnetisation
5.3127
μB

Additional Information

Prototype ID

AB4C5D10E10_0_spg12

Decomposition

Sm4PuNi10(B2C)5

Computed at

2024-07-15 08:27:21.844695

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: agm011069691).

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 agm011069691
data_agm011069691
_cell_length_a     5.70052
_cell_length_b     5.70052
_cell_length_c     17.74555
_cell_angle_alpha  75.25046
_cell_angle_beta   75.25046
_cell_angle_gamma  36.94702
_cell_volume       333.89469
_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 0.19755 0.19755 0.80174 1.00000
  Sm2 Sm 0.39890 0.39890 0.60037 1.00000
  Sm3 Sm 0.60110 0.60110 0.39963 1.00000
  Sm4 Sm 0.80245 0.80245 0.19826 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.29820 0.29820 0.95026 1.00000
  Ni2 Ni 0.10225 0.10225 0.14925 1.00000
  Ni3 Ni 0.90191 0.90191 0.34960 1.00000
  Ni4 Ni 0.69991 0.69991 0.55029 1.00000
  Ni5 Ni 0.49878 0.49878 0.75088 1.00000
  Ni6 Ni 0.70180 0.70180 0.04974 1.00000
  Ni7 Ni 0.50122 0.50122 0.24912 1.00000
  Ni8 Ni 0.30009 0.30009 0.44971 1.00000
  Ni9 Ni 0.09809 0.09809 0.65040 1.00000
  Ni10 Ni 0.89775 0.89775 0.85075 1.00000
  B1 B 0.28461 0.28461 0.06959 1.00000
  B2 B 0.08495 0.08495 0.26968 1.00000
  B3 B 0.88272 0.88272 0.47046 1.00000
  B4 B 0.68070 0.68070 0.67127 1.00000
  B5 B 0.48001 0.48001 0.87190 1.00000
  B6 B 0.71539 0.71539 0.93041 1.00000
  B7 B 0.51999 0.51999 0.12810 1.00000
  B8 B 0.31930 0.31930 0.32873 1.00000
  B9 B 0.11728 0.11728 0.52954 1.00000
  B10 B 0.91505 0.91505 0.73032 1.00000
  C1 C 0.40511 0.40511 0.09604 1.00000
  C2 C 0.20214 0.20214 0.29924 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  C4 C 0.79786 0.79786 0.70076 1.00000
  C5 C 0.59489 0.59489 0.90396 1.00000
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