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Nd2Nb2Si2H

Alexandria ALEX

Alex-ID: agm006558239 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Nb2Si2H
Alex-ID
agm006558239
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
134.56
ų
Cell a
8.5422
Å
Cell b
8.5422
Å
Cell c
8.5422
Å
α angle
152.29
°
β angle
152.29
°
γ angle
39.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Nb2Si2H
Nd
2.00 · 28.6%
Nb
2.00 · 28.6%
Si
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.5974
eV/atom
Corrected total energy
-47.9517
eV
Raw total energy
-47.9517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0421
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Nd3Si2 NdH2 Nb5Si3 Nd

Computed at

2024-03-02 10:24:57.549145

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: agm006558239).

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 agm006558239
data_agm006558239
_cell_length_a     8.54215
_cell_length_b     8.54215
_cell_length_c     8.54215
_cell_angle_alpha  152.28624
_cell_angle_beta   152.28624
_cell_angle_gamma  39.59545
_cell_volume       134.55640
_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 0.17491 0.17491 0.00000 1.00000
  Nd2 Nd 0.82509 0.82509 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.38304 0.38304 0.00000 1.00000
  Si2 Si 0.61696 0.61696 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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