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Nd2Fe15(SiH)2

Alexandria ALEX

Alex-ID: agm005263771 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd2Fe15(SiH)2
Alex-ID
agm005263771
Elements
4
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.22
ų
Cell a
6.4248
Å
Cell b
6.4248
Å
Cell c
6.4247
Å
α angle
82.50
°
β angle
82.50
°
γ angle
83.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Fe15(SiH)2
Nd
2.00 · 9.5%
Fe
15.00 · 71.4%
Si
2.00 · 9.5%
H
2.00 · 9.5%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
-0.0876
eV/atom
Corrected total energy
-155.6498
eV
Raw total energy
-155.6498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
22.4031
Total magnetisation
29.3640
μB

Additional Information

Prototype ID

A2B2C2D15_2_spg12

Decomposition

Nd(Fe2Si)2 NdH2 Fe

Computed at

2023-05-08 15:32:32.989346

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: agm005263771).

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 agm005263771
data_agm005263771
_cell_length_a     6.42477
_cell_length_b     6.42477
_cell_length_c     6.42467
_cell_angle_alpha  82.50162
_cell_angle_beta   82.50162
_cell_angle_gamma  83.05883
_cell_volume       259.22133
_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 0.34688 0.34688 0.34971 1.00000
  Nd2 Nd 0.65312 0.65312 0.65029 1.00000
  Fe1 Fe 0.69947 0.30053 0.00000 1.00000
  Fe2 Fe 0.27858 0.99435 0.72200 1.00000
  Fe3 Fe 0.00565 0.72142 0.27800 1.00000
  Fe4 Fe 0.72142 0.00565 0.27800 1.00000
  Fe5 Fe 0.99435 0.27858 0.72200 1.00000
  Fe6 Fe 0.30053 0.69947 0.00000 1.00000
  Fe7 Fe 0.00000 0.00000 0.50000 1.00000
  Fe8 Fe 0.00000 0.50000 0.00000 1.00000
  Fe9 Fe 0.50000 0.00000 0.00000 1.00000
  Fe10 Fe 0.66454 0.66454 0.15306 1.00000
  Fe11 Fe 0.65832 0.15090 0.66028 1.00000
  Fe12 Fe 0.15090 0.65832 0.66028 1.00000
  Fe13 Fe 0.33546 0.33546 0.84694 1.00000
  Fe14 Fe 0.34168 0.84910 0.33972 1.00000
  Fe15 Fe 0.84910 0.34168 0.33972 1.00000
  Si1 Si 0.10092 0.10092 0.10275 1.00000
  Si2 Si 0.89908 0.89908 0.89725 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
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