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Sm3(NpRh)4

Alexandria ALEX

Alex-ID: agm009083891 · Space group: Immm (#71)

Basic Information

Formula
Sm3(NpRh)4
Alex-ID
agm009083891
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
252.72
ų
Cell a
8.4874
Å
Cell b
8.4874
Å
Cell c
8.4874
Å
α angle
146.62
°
β angle
130.67
°
γ angle
60.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(NpRh)4
Sm
3.00 · 27.3%
Np
4.00 · 36.4%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2395
eV/atom
Formation energy
-0.2301
eV/atom
Corrected total energy
-97.8702
eV
Raw total energy
-97.8702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
22.8151
Total magnetisation
14.6065
μB

Additional Information

Prototype ID

A3B4C4_53_spg71

Decomposition

NpRh Np SmRh

Computed at

2024-06-01 14:19:11.551587

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: agm009083891).

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 agm009083891
data_agm009083891
_cell_length_a     8.48739
_cell_length_b     8.48739
_cell_length_c     8.48739
_cell_angle_alpha  146.61998
_cell_angle_beta   130.66704
_cell_angle_gamma  60.87596
_cell_volume       252.71996
_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 0.88735 0.38735 0.50000 1.00000
  Sm2 Sm 0.11265 0.61265 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.48248 0.16802 0.31446 1.00000
  Np2 Np 0.14644 0.83198 0.31446 1.00000
  Np3 Np 0.51752 0.83198 0.68554 1.00000
  Np4 Np 0.85356 0.16802 0.68554 1.00000
  Rh1 Rh 0.27726 0.27726 0.00000 1.00000
  Rh2 Rh 0.72274 0.72274 0.00000 1.00000
  Rh3 Rh 0.80896 0.00000 0.80896 1.00000
  Rh4 Rh 0.19104 0.00000 0.19104 1.00000
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