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Sm2(NpRh)3

Alexandria ALEX

Alex-ID: agm009727782 · Space group: P-1 (#2)

Basic Information

Formula
Sm2(NpRh)3
Alex-ID
agm009727782
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.70
ų
Cell a
5.4069
Å
Cell b
5.4888
Å
Cell c
6.4717
Å
α angle
111.55
°
β angle
105.87
°
γ angle
78.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(NpRh)3
Sm
2.00 · 25.0%
Np
3.00 · 37.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.4065
eV/atom
Formation energy
-0.0568
eV/atom
Corrected total energy
-70.7777
eV
Raw total energy
-70.7777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
14.1924
Total magnetisation
-0.7676
μB

Additional Information

Prototype ID

A2B3C3_1803_spg2

Decomposition

NpRh Np SmRh

Computed at

2024-06-01 14:18:18.855295

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: agm009727782).

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 agm009727782
data_agm009727782
_cell_length_a     5.40692
_cell_length_b     5.48885
_cell_length_c     6.47174
_cell_angle_alpha  111.54935
_cell_angle_beta   105.87322
_cell_angle_gamma  78.30776
_cell_volume       170.70486
_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 0.46535 0.73742 0.24823 1.00000
  Sm2 Sm 0.53465 0.26258 0.75177 1.00000
  Np1 Np 0.03507 0.31737 0.32797 1.00000
  Np2 Np 0.96493 0.68263 0.67203 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50773 0.20735 0.20398 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.49227 0.79265 0.79602 1.00000
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