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Nd4SiH2

Alexandria ALEX

Alex-ID: agm096782812 · Space group: Cm (#8)

Basic Information

Formula
Nd4SiH2
Alex-ID
agm096782812
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
161.65
ų
Cell a
4.5596
Å
Cell b
4.3787
Å
Cell c
8.3878
Å
α angle
105.06
°
β angle
91.54
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SiH2
Nd
4.00 · 57.1%
Si
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
-0.3582
eV/atom
Corrected total energy
-33.4993
eV
Raw total energy
-33.4993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
5.8795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

Nd3Si2 Nd NdH2

Computed at

2025-04-10 19:42:08

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: agm096782812).

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 agm096782812
data_agm096782812
_cell_length_a     4.55963
_cell_length_b     4.37869
_cell_length_c     8.38784
_cell_angle_alpha  105.06264
_cell_angle_beta   91.53552
_cell_angle_gamma  90.04936
_cell_volume       161.64799
_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 0.17033 0.47186 0.15922 1.00000
  Nd2 Nd 0.15389 0.74831 0.71089 1.00000
  Nd3 Nd 0.71931 0.10961 0.43281 1.00000
  Nd4 Nd 0.65431 0.31125 0.83658 1.00000
  Si1 Si 0.68157 0.92847 0.07204 1.00000
  H1 H 0.15647 0.32261 0.85924 1.00000
  H2 H 0.96413 0.60789 0.42922 1.00000
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