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Np6Si8Rh

Alexandria ALEX

Alex-ID: agm072918239 · Space group: P-1 (#2)

Basic Information

Formula
Np6Si8Rh
Alex-ID
agm072918239
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
259.40
ų
Cell a
6.0610
Å
Cell b
6.9277
Å
Cell c
7.3946
Å
α angle
70.47
°
β angle
66.28
°
γ angle
69.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6Si8Rh
Np
6.00 · 40.0%
Si
8.00 · 53.3%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2138
eV/atom
Formation energy
-0.1643
eV/atom
Corrected total energy
-130.8447
eV
Raw total energy
-130.8447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
24.8031
Total magnetisation
4.4602
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

NpSi2Rh NpSi3 NpSi

Computed at

2024-10-07 11:01:06.858772

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: agm072918239).

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 agm072918239
data_agm072918239
_cell_length_a     6.06102
_cell_length_b     6.92768
_cell_length_c     7.39462
_cell_angle_alpha  70.47320
_cell_angle_beta   66.28146
_cell_angle_gamma  69.49799
_cell_volume       259.40226
_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 0.85740 0.27761 0.56468 1.00000
  Np2 Np 0.25678 0.05264 0.39640 1.00000
  Np3 Np 0.03179 0.88688 0.89324 1.00000
  Np4 Np 0.14260 0.72239 0.43532 1.00000
  Np5 Np 0.74322 0.94736 0.60360 1.00000
  Np6 Np 0.96821 0.11312 0.10676 1.00000
  Si1 Si 0.27026 0.26046 0.68192 1.00000
  Si2 Si 0.72974 0.73954 0.31808 1.00000
  Si3 Si 0.45162 0.63866 0.66433 1.00000
  Si4 Si 0.48889 0.18236 0.94274 1.00000
  Si5 Si 0.06955 0.47132 0.14947 1.00000
  Si6 Si 0.54838 0.36134 0.33567 1.00000
  Si7 Si 0.51111 0.81764 0.05726 1.00000
  Si8 Si 0.93045 0.52868 0.85053 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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