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Nd3Si2Rh2N3

Alexandria ALEX

Alex-ID: agm015969009 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd3Si2Rh2N3
Alex-ID
agm015969009
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.38
ų
Cell a
11.2682
Å
Cell b
11.2682
Å
Cell c
11.2682
Å
α angle
160.12
°
β angle
160.12
°
γ angle
28.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Si2Rh2N3
Nd
3.00 · 30.0%
Si
2.00 · 20.0%
Rh
2.00 · 20.0%
N
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-1.3309
eV/atom
Corrected total energy
-77.0326
eV
Raw total energy
-77.0326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_7_spg8

Decomposition

NdSiRhN NdN

Computed at

2024-10-23 23:58:11.691830

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: agm015969009).

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 agm015969009
data_agm015969009
_cell_length_a     11.26820
_cell_length_b     11.26820
_cell_length_c     11.26820
_cell_angle_alpha  160.11936
_cell_angle_beta   160.11936
_cell_angle_gamma  28.26023
_cell_volume       165.37655
_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 0.61535 0.61535 0.00000 1.00000
  Nd2 Nd 0.38465 0.38465 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.81033 0.81033 0.00000 1.00000
  Si2 Si 0.18967 0.18967 0.00000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  N1 N 0.89037 0.89037 0.00000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.10963 0.10963 0.00000 1.00000
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