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Np2Si4OsRh3

Alexandria ALEX

Alex-ID: agm034367680 · Space group: P-4m2 (#115)

Basic Information

Formula
Np2Si4OsRh3
Alex-ID
agm034367680
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
166.15
ų
Cell a
4.0697
Å
Cell b
4.0697
Å
Cell c
10.0313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Si4OsRh3
Np
2.00 · 20.0%
Si
4.00 · 40.0%
Os
1.00 · 10.0%
Rh
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.6874
eV/atom
Corrected total energy
-87.7314
eV
Raw total energy
-87.7314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7121
Total magnetisation
7.9916
μB

Additional Information

Prototype ID

AB2C3D4_65_spg1

Decomposition

Np(SiRh)2 Si3Os2 Np4Si6Os7 Np2Si5Os3

Computed at

2024-11-13 16:38:34.761266

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: agm034367680).

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 agm034367680
data_agm034367680
_cell_length_a     4.06974
_cell_length_b     4.06974
_cell_length_c     10.03129
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.14648
_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 0.50000 0.00000 0.25369 1.00000
  Np2 Np 0.00000 0.50000 0.74631 1.00000
  Si1 Si 0.00000 0.50000 0.37291 1.00000
  Si2 Si 0.50000 0.00000 0.87041 1.00000
  Si3 Si 0.50000 0.00000 0.62709 1.00000
  Si4 Si 0.00000 0.50000 0.12959 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
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