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Nd2Al2Si2H

Alexandria ALEX

Alex-ID: agm006720175 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Al2Si2H
Alex-ID
agm006720175
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.35
ų
Cell a
5.9811
Å
Cell b
5.9811
Å
Cell c
7.0658
Å
α angle
55.78
°
β angle
55.78
°
γ angle
39.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Al2Si2H
Nd
2.00 · 28.6%
Al
2.00 · 28.6%
Si
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1790
eV/atom
Formation energy
-0.4275
eV/atom
Corrected total energy
-34.1139
eV
Raw total energy
-34.1139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

NdAlSi NdSiH Al

Computed at

2024-02-25 05:53:39

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: agm006720175).

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 agm006720175
data_agm006720175
_cell_length_a     5.98111
_cell_length_b     5.98111
_cell_length_c     7.06576
_cell_angle_alpha  55.77607
_cell_angle_beta   55.77607
_cell_angle_gamma  39.67320
_cell_volume       129.34813
_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 0.56928 0.56928 0.69062 1.00000
  Nd2 Nd 0.43072 0.43072 0.30938 1.00000
  Al1 Al 0.20627 0.20627 0.89637 1.00000
  Al2 Al 0.79373 0.79373 0.10363 1.00000
  Si1 Si 0.13733 0.13733 0.32313 1.00000
  Si2 Si 0.86267 0.86267 0.67687 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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