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Nd(Si2Ru3)2

Alexandria ALEX

Alex-ID: agm030252514 · Space group: P-6m2 (#187)

Basic Information

Formula
Nd(Si2Ru3)2
Alex-ID
agm030252514
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
164.82
ų
Cell a
7.0624
Å
Cell b
7.0624
Å
Cell c
3.8157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Si2Ru3)2
Nd
1.00 · 9.1%
Si
4.00 · 36.4%
Ru
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
-0.5773
eV/atom
Corrected total energy
-88.4702
eV
Raw total energy
-88.4702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1315
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

SiRu Nd(SiRu)2 Ru

Computed at

2025-01-07 01:10:09

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: agm030252514).

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 agm030252514
data_agm030252514
_cell_length_a     7.06237
_cell_length_b     7.06237
_cell_length_c     3.81568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.81770
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.39982 0.19991 0.50000 1.00000
  Si2 Si 0.80009 0.19991 0.50000 1.00000
  Si3 Si 0.80009 0.60018 0.50000 1.00000
  Si4 Si 0.33333 0.66667 0.00000 1.00000
  Ru1 Ru 0.92693 0.46346 0.00000 1.00000
  Ru2 Ru 0.20295 0.79705 0.50000 1.00000
  Ru3 Ru 0.53654 0.07307 0.00000 1.00000
  Ru4 Ru 0.53654 0.46346 0.00000 1.00000
  Ru5 Ru 0.20295 0.40590 0.50000 1.00000
  Ru6 Ru 0.59410 0.79705 0.50000 1.00000
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