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Np2Si6PtRh

Alexandria ALEX

Alex-ID: agm004965992 · Space group: R-3m (#166)

Basic Information

Formula
Np2Si6PtRh
Alex-ID
agm004965992
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
371.97
ų
Cell a
5.8402
Å
Cell b
5.8402
Å
Cell c
13.0364
Å
α angle
77.06
°
β angle
77.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Si6PtRh
Np
4.00 · 20.0%
Si
12.00 · 60.0%
Pt
2.00 · 10.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2578
eV/atom
Formation energy
-0.2601
eV/atom
Corrected total energy
-148.9197
eV
Raw total energy
-148.9197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
31.1238
Total magnetisation
16.9607
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

Np2Si6Rh Np2Si5Pt2Rh Si4Rh3 NpSi3

Computed at

2022-08-02 16:34:49.462984

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: agm004965992).

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 agm004965992
data_agm004965992
_cell_length_a     5.84018
_cell_length_b     5.84018
_cell_length_c     13.03643
_cell_angle_alpha  77.05623
_cell_angle_beta   77.05623
_cell_angle_gamma  60.00000
_cell_volume       371.96871
_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 0.87259 0.87259 0.38224 1.00000
  Np2 Np 0.12741 0.12741 0.61776 1.00000
  Np3 Np 0.72554 0.72554 0.82337 1.00000
  Np4 Np 0.27446 0.27446 0.17663 1.00000
  Si1 Si 0.93533 0.33633 0.39202 1.00000
  Si2 Si 0.33633 0.93533 0.39202 1.00000
  Si3 Si 0.33633 0.33633 0.39202 1.00000
  Si4 Si 0.06467 0.66367 0.60798 1.00000
  Si5 Si 0.66367 0.06467 0.60798 1.00000
  Si6 Si 0.66367 0.66367 0.60798 1.00000
  Si7 Si 0.77893 0.18981 0.84145 1.00000
  Si8 Si 0.18981 0.77893 0.84145 1.00000
  Si9 Si 0.18981 0.18981 0.84145 1.00000
  Si10 Si 0.22107 0.81019 0.15855 1.00000
  Si11 Si 0.81019 0.22107 0.15855 1.00000
  Si12 Si 0.81019 0.81019 0.15855 1.00000
  Pt1 Pt 0.57782 0.57782 0.26655 1.00000
  Pt2 Pt 0.42218 0.42218 0.73345 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
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