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Np3(FeSn)4

Alexandria ALEX

Alex-ID: agm010052593 · Space group: C2/m (#12)

Basic Information

Formula
Np3(FeSn)4
Alex-ID
agm010052593
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.69
ų
Cell a
4.4253
Å
Cell b
6.7239
Å
Cell c
7.5504
Å
α angle
92.61
°
β angle
106.93
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(FeSn)4
Np
3.00 · 27.3%
Fe
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1502
eV/atom
Formation energy
0.0702
eV/atom
Corrected total energy
-87.9118
eV
Raw total energy
-87.9118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
14.9190
Total magnetisation
4.4545
μB

Additional Information

Prototype ID

A3B4C4_34_spg12

Decomposition

NpFe Fe NpSn3

Computed at

2024-03-25 13:57:52.942256

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: agm010052593).

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 agm010052593
data_agm010052593
_cell_length_a     4.42534
_cell_length_b     6.72388
_cell_length_c     7.55043
_cell_angle_alpha  92.61367
_cell_angle_beta   106.92947
_cell_angle_gamma  89.96870
_cell_volume       214.68788
_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
  Np1 Np 0.86779 0.15192 0.73524 1.00000
  Np2 Np 0.13221 0.84808 0.26476 1.00000
  Np3 Np 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.60912 0.59464 0.21926 1.00000
  Fe2 Fe 0.30129 0.05023 0.60485 1.00000
  Fe3 Fe 0.39088 0.40536 0.78074 1.00000
  Fe4 Fe 0.69871 0.94977 0.39515 1.00000
  Sn1 Sn 0.79802 0.63889 0.59691 1.00000
  Sn2 Sn 0.20198 0.36111 0.40309 1.00000
  Sn3 Sn 0.55536 0.19190 0.11034 1.00000
  Sn4 Sn 0.44464 0.80810 0.88966 1.00000
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