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Np3Sn3Rh2

Alexandria ALEX

Alex-ID: agm010065047 · Space group: Cmcm (#63)

Basic Information

Formula
Np3Sn3Rh2
Alex-ID
agm010065047
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
345.70
ų
Cell a
13.3623
Å
Cell b
4.6981
Å
Cell c
5.9877
Å
α angle
66.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Sn3Rh2
Np
6.00 · 37.5%
Sn
6.00 · 37.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.2805
eV/atom
Corrected total energy
-135.5548
eV
Raw total energy
-135.5548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
32.8989
Total magnetisation
6.5812
μB

Additional Information

Prototype ID

A2B3C3_181_spg63

Decomposition

Np2Sn NpSnRh NpSn3

Computed at

2024-04-01 00:17:27

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: agm010065047).

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 agm010065047
data_agm010065047
_cell_length_a     13.36228
_cell_length_b     4.69807
_cell_length_c     5.98774
_cell_angle_alpha  66.88063
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.70326
_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 0.39259 0.90497 0.18999 1.00000
  Np2 Np 0.89259 0.09503 0.81001 1.00000
  Np3 Np 0.10741 0.90497 0.18999 1.00000
  Np4 Np 0.60741 0.09503 0.81001 1.00000
  Np5 Np 0.25000 0.04539 0.90954 1.00000
  Np6 Np 0.75000 0.95461 0.09046 1.00000
  Sn1 Sn 0.41667 0.60139 0.79776 1.00000
  Sn2 Sn 0.91667 0.39861 0.20224 1.00000
  Sn3 Sn 0.08333 0.60139 0.79776 1.00000
  Sn4 Sn 0.58333 0.39861 0.20224 1.00000
  Sn5 Sn 0.25000 0.34302 0.31377 1.00000
  Sn6 Sn 0.75000 0.65698 0.68623 1.00000
  Rh1 Rh 0.92987 0.77933 0.44070 1.00000
  Rh2 Rh 0.42987 0.22067 0.55930 1.00000
  Rh3 Rh 0.57013 0.77933 0.44070 1.00000
  Rh4 Rh 0.07013 0.22067 0.55930 1.00000
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