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Nd2Si2Ru2C

Alexandria ALEX

Alex-ID: agm002258908 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd2Si2Ru2C
Alex-ID
agm002258908
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.43
ų
Cell a
4.1282
Å
Cell b
5.9552
Å
Cell c
6.0144
Å
α angle
72.42
°
β angle
69.93
°
γ angle
69.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Si2Ru2C
Ru
2.00 · 28.6%
Si
2.00 · 28.6%
Nd
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7181
eV/atom
Corrected total energy
-53.1933
eV
Raw total energy
-53.1933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1915
eV
DOS at Fermi level
2.5015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

Nd2Si2Ru2C

Computed at

2018-09-15 21:01:27

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: agm002258908).

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 agm002258908
data_agm002258908
_cell_length_a     4.12821
_cell_length_b     5.95522
_cell_length_c     6.01437
_cell_angle_alpha  72.42468
_cell_angle_beta   69.92831
_cell_angle_gamma  69.72024
_cell_volume       127.42906
_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
  Ru1 Ru 0.20172 0.69244 0.90412 1.00000
  Ru2 Ru 0.79828 0.30756 0.09588 1.00000
  Si1 Si 0.16462 0.38944 0.28133 1.00000
  Si2 Si 0.83538 0.61056 0.71867 1.00000
  Nd1 Nd 0.56228 0.17595 0.69950 1.00000
  Nd2 Nd 0.43772 0.82405 0.30050 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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