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NdSi(H4Ru)2

Alexandria ALEX

Alex-ID: agm007453189 · Space group: C2/m (#12)

Basic Information

Formula
NdSi(H4Ru)2
Alex-ID
agm007453189
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.19
ų
Cell a
4.2429
Å
Cell b
4.2462
Å
Cell c
6.5742
Å
α angle
72.45
°
β angle
72.52
°
γ angle
63.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSi(H4Ru)2
Nd
1.00 · 8.3%
Si
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1689
eV/atom
Formation energy
-0.2657
eV/atom
Corrected total energy
-57.8539
eV
Raw total energy
-57.8538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

SiH20 NdH5Ru SiRu Ru

Computed at

2025-05-27 08:44:21

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: agm007453189).

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 agm007453189
data_agm007453189
_cell_length_a     4.24291
_cell_length_b     4.24621
_cell_length_c     6.57421
_cell_angle_alpha  72.45274
_cell_angle_beta   72.51796
_cell_angle_gamma  63.57015
_cell_volume       99.19317
_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 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.95221 0.44534 0.68571 1.00000
  H2 H 0.53494 0.53021 0.12979 1.00000
  H3 H 0.04779 0.55466 0.31429 1.00000
  H4 H 0.46506 0.46979 0.87021 1.00000
  H5 H 0.55573 0.04667 0.31424 1.00000
  H6 H 0.44427 0.95333 0.68576 1.00000
  H7 H 0.04725 0.04751 0.29722 1.00000
  H8 H 0.95275 0.95249 0.70278 1.00000
  Ru1 Ru 0.28596 0.28556 0.12897 1.00000
  Ru2 Ru 0.71404 0.71444 0.87103 1.00000
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