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Sm3(NpFe2)2

Alexandria ALEX

Alex-ID: agm005669409 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(NpFe2)2
Alex-ID
agm005669409
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.93
ų
Cell a
4.0104
Å
Cell b
5.8879
Å
Cell c
8.4983
Å
α angle
103.31
°
β angle
90.00
°
γ angle
109.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(NpFe2)2
Sm
3.00 · 33.3%
Np
2.00 · 22.2%
Fe
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0260
eV/atom
Corrected total energy
-74.1369
eV
Raw total energy
-74.1369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
14.1722
Total magnetisation
3.4424
μB

Additional Information

Prototype ID

A2B3C4_623_spg12

Decomposition

Sm3(NpFe2)2

Computed at

2023-06-27 00:52:58.507560

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: agm005669409).

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 agm005669409
data_agm005669409
_cell_length_a     4.01043
_cell_length_b     5.88786
_cell_length_c     8.49831
_cell_angle_alpha  103.30723
_cell_angle_beta   90.00000
_cell_angle_gamma  109.91149
_cell_volume       182.93218
_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 0.37459 0.74917 0.62010 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.62541 0.25083 0.37990 1.00000
  Np1 Np 0.32860 0.65719 0.21957 1.00000
  Np2 Np 0.67140 0.34281 0.78043 1.00000
  Fe1 Fe 0.73579 0.47158 0.08866 1.00000
  Fe2 Fe 0.08975 0.17949 0.64498 1.00000
  Fe3 Fe 0.91025 0.82051 0.35502 1.00000
  Fe4 Fe 0.26421 0.52842 0.91134 1.00000
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