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Nd2Si4OsRh3

Alexandria ALEX

Alex-ID: agm034400528 · Space group: P-4m2 (#115)

Basic Information

Formula
Nd2Si4OsRh3
Alex-ID
agm034400528
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
173.03
ų
Cell a
4.1462
Å
Cell b
4.1462
Å
Cell c
10.0656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Si4OsRh3
Nd
2.00 · 20.0%
Si
4.00 · 40.0%
Os
1.00 · 10.0%
Rh
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.0004
eV/atom
Corrected total energy
-74.5252
eV
Raw total energy
-74.5252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_78_spg6

Decomposition

NdSi2OsRh Nd(SiRh)2

Computed at

2024-11-03 00:47:37.309206

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: agm034400528).

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 agm034400528
data_agm034400528
_cell_length_a     4.14617
_cell_length_b     4.14617
_cell_length_c     10.06555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.03438
_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
  Nd1 Nd 0.50000 0.00000 0.25275 1.00000
  Nd2 Nd 0.00000 0.50000 0.74725 1.00000
  Si1 Si 0.00000 0.50000 0.37945 1.00000
  Si2 Si 0.50000 0.00000 0.87533 1.00000
  Si3 Si 0.50000 0.00000 0.62055 1.00000
  Si4 Si 0.00000 0.50000 0.12467 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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