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SmPuNb2(Co8Ru3)2

Alexandria ALEX

Alex-ID: agm010644548 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
SmPuNb2(Co8Ru3)2
Alex-ID
agm010644548
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
346.61
ų
Cell a
6.5002
Å
Cell b
6.5002
Å
Cell c
12.1211
Å
α angle
89.96
°
β angle
89.96
°
γ angle
42.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPuNb2(Co8Ru3)2
Sm
1.00 · 3.8%
Pu
1.00 · 3.8%
Nb
2.00 · 7.7%
Co
16.00 · 61.5%
Ru
6.00 · 23.1%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-0.0318
eV/atom
Corrected total energy
-209.6568
eV
Raw total energy
-209.6568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
40.4755
Total magnetisation
18.3545
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

Pu2Co17 Sm2PuRu3 Ru Co NbCoRu

Computed at

2024-05-28 17:59:07.703652

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: agm010644548).

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 agm010644548
data_agm010644548
_cell_length_a     6.50017
_cell_length_b     6.50017
_cell_length_c     12.12108
_cell_angle_alpha  89.96181
_cell_angle_beta   89.96181
_cell_angle_gamma  42.59335
_cell_volume       346.61321
_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 0.49544 0.49544 0.50438 1.00000
  Pu1 Pu 0.99413 0.99413 0.00587 1.00000
  Nb1 Nb 0.68136 0.68136 0.31695 1.00000
  Nb2 Nb 0.18186 0.18186 0.81987 1.00000
  Co1 Co 0.60516 0.60516 0.10118 1.00000
  Co2 Co 0.10677 0.10677 0.60497 1.00000
  Co3 Co 0.89536 0.89536 0.39219 1.00000
  Co4 Co 0.39860 0.39860 0.89590 1.00000
  Co5 Co 0.10523 0.10523 0.39374 1.00000
  Co6 Co 0.60432 0.60432 0.89650 1.00000
  Co7 Co 0.39238 0.39238 0.10726 1.00000
  Co8 Co 0.88941 0.88941 0.61082 1.00000
  Co9 Co 0.24839 0.75095 0.24830 1.00000
  Co10 Co 0.75093 0.24864 0.75187 1.00000
  Co11 Co 0.75095 0.24839 0.24830 1.00000
  Co12 Co 0.24864 0.75093 0.75187 1.00000
  Co13 Co 0.99924 0.49937 0.50022 1.00000
  Co14 Co 0.50148 0.00009 0.00030 1.00000
  Co15 Co 0.49937 0.99924 0.50022 1.00000
  Co16 Co 0.00009 0.50148 0.00030 1.00000
  Ru1 Ru 0.32368 0.32368 0.32176 1.00000
  Ru2 Ru 0.82376 0.82376 0.82307 1.00000
  Ru3 Ru 0.17792 0.17792 0.17486 1.00000
  Ru4 Ru 0.67704 0.67704 0.67744 1.00000
  Ru5 Ru 0.82422 0.82422 0.17471 1.00000
  Ru6 Ru 0.32423 0.32423 0.67716 1.00000
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