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Nd6SiRu2Cl3

Alexandria ALEX

Alex-ID: agm004627745 · Space group: C2/m (#12)

Basic Information

Formula
Nd6SiRu2Cl3
Alex-ID
agm004627745
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.66
ų
Cell a
7.1979
Å
Cell b
7.1979
Å
Cell c
7.8036
Å
α angle
98.85
°
β angle
98.85
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6SiRu2Cl3
Nd
6.00 · 50.0%
Si
1.00 · 8.3%
Ru
2.00 · 16.7%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-1.0966
eV/atom
Corrected total energy
-69.5296
eV
Raw total energy
-69.5296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Nd5Ru2 NdSiRu Nd3RuCl3 Nd3SiCl3

Computed at

2022-06-29 18:18:50.402169

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: agm004627745).

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 agm004627745
data_agm004627745
_cell_length_a     7.19789
_cell_length_b     7.19789
_cell_length_c     7.80356
_cell_angle_alpha  98.84693
_cell_angle_beta   98.84693
_cell_angle_gamma  120.12729
_cell_volume       332.66295
_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 0.93197 0.58194 0.79131 1.00000
  Nd2 Nd 0.72004 0.72004 0.20976 1.00000
  Nd3 Nd 0.06803 0.41806 0.20869 1.00000
  Nd4 Nd 0.58194 0.93197 0.79131 1.00000
  Nd5 Nd 0.27996 0.27996 0.79024 1.00000
  Nd6 Nd 0.41806 0.06803 0.20869 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.33352 0.66648 0.00000 1.00000
  Ru2 Ru 0.66648 0.33352 0.00000 1.00000
  Cl1 Cl 0.16466 0.83534 0.50000 1.00000
  Cl2 Cl 0.83534 0.16466 0.50000 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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