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NdCu2SiH6

Alexandria ALEX

Alex-ID: agm007683033 · Space group: P-1 (#2)

Basic Information

Formula
NdCu2SiH6
Alex-ID
agm007683033
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.93
ų
Cell a
3.4604
Å
Cell b
4.5999
Å
Cell c
6.4072
Å
α angle
101.46
°
β angle
91.04
°
γ angle
89.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCu2SiH6
Nd
1.00 · 10.0%
Cu
2.00 · 20.0%
Si
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3607
eV/atom
Formation energy
0.0422
eV/atom
Corrected total energy
-37.5314
eV
Raw total energy
-37.5314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1655_spg65

Decomposition

SiH20 NdH3 Nd(CuSi)2 Cu

Computed at

2024-02-08 08:38:52

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: agm007683033).

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 agm007683033
data_agm007683033
_cell_length_a     3.46036
_cell_length_b     4.59992
_cell_length_c     6.40722
_cell_angle_alpha  101.46140
_cell_angle_beta   91.04374
_cell_angle_gamma  89.33122
_cell_volume       99.93259
_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 0.00000 0.50000 1.00000
  Cu1 Cu 0.00338 0.56567 0.71224 1.00000
  Cu2 Cu 0.99662 0.43433 0.28776 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00508 0.20238 0.74027 1.00000
  H2 H 0.50192 0.56957 0.67503 1.00000
  H3 H 0.39871 0.53585 0.99546 1.00000
  H4 H 0.99492 0.79762 0.25973 1.00000
  H5 H 0.49808 0.43043 0.32497 1.00000
  H6 H 0.60129 0.46415 0.00454 1.00000
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