Sm3(NpRu3)2

Alexandria ALEX

Alex-ID: agm005622643 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula

Sm3(NpRu3)2

Alex-ID

agm005622643

Elements

Sites

Space group

Im-3m (#229)

Crystal system

cubic

Volume

440.21

Å³

Cell a

8.3003

Cell b

8.3003

Cell c

8.3003

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm3(NpRu3)2

6.00 · 27.3%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.1115

eV/atom

Formation energy

-0.1711

eV/atom

Corrected total energy

-195.1787

Raw total energy

-195.1787

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0001

DOS at Fermi level

33.8780

Total magnetisation

8.2075

μB

Additional Information

Prototype ID

A2B3C6_109_spg229

Decomposition

NpRu3 Sm2NpRu3

Computed at

2023-06-12 21:15:14.630251

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: agm005622643).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005622643
data_agm005622643
_cell_length_a     8.30031
_cell_length_b     8.30031
_cell_length_c     8.30031
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       440.21053
_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 0.71492 0.00000 0.71492 1.00000
  Sm2 Sm 0.28508 1.00000 0.28508 1.00000
  Sm3 Sm 1.00000 0.28508 0.28508 1.00000
  Sm4 Sm 0.00000 0.71492 0.71492 1.00000
  Sm5 Sm 0.28508 0.28508 1.00000 1.00000
  Sm6 Sm 0.71492 0.71492 0.00000 1.00000
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Np4 Np 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.65258 0.30516 0.65258 1.00000
  Ru2 Ru 0.65258 1.00000 0.34742 1.00000
  Ru3 Ru 0.34742 0.00000 0.65258 1.00000
  Ru4 Ru 0.34742 0.69484 0.34742 1.00000
  Ru5 Ru 1.00000 0.65258 0.34742 1.00000
  Ru6 Ru 0.69484 0.34742 0.34742 1.00000
  Ru7 Ru 0.30516 0.65258 0.65258 1.00000
  Ru8 Ru 0.00000 0.34742 0.65258 1.00000
  Ru9 Ru 0.34742 0.65258 1.00000 1.00000
  Ru10 Ru 0.65258 0.65258 0.30516 1.00000
  Ru11 Ru 0.34742 0.34742 0.69484 1.00000
  Ru12 Ru 0.65258 0.34742 0.00000 1.00000

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