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Gd(SiNi5)2

Alexandria ALEX

Alex-ID: agm005231063 · Space group: Immm (#71)

Basic Information

Formula
Gd(SiNi5)2
Alex-ID
agm005231063
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
157.83
ų
Cell a
6.2233
Å
Cell b
6.2233
Å
Cell c
6.2233
Å
α angle
134.79
°
β angle
100.06
°
γ angle
96.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd(SiNi5)2
Gd
1.00 · 7.7%
Si
2.00 · 15.4%
Ni
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.3912
eV/atom
Corrected total energy
-87.8518
eV
Raw total energy
-87.8518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.7319
Total magnetisation
6.9136
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

GdSi2Ni9 Ni

Computed at

2023-05-06 14:35:31.623475

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: agm005231063).

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 agm005231063
data_agm005231063
_cell_length_a     6.22327
_cell_length_b     6.22327
_cell_length_c     6.22327
_cell_angle_alpha  134.79262
_cell_angle_beta   100.05697
_cell_angle_gamma  96.94000
_cell_volume       157.82639
_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
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.24670 0.74670 0.50000 1.00000
  Si2 Si 0.75330 0.25330 0.50000 1.00000
  Ni1 Ni 0.64389 0.64389 0.00000 1.00000
  Ni2 Ni 0.35611 0.35611 0.00000 1.00000
  Ni3 Ni 0.65173 0.00000 0.65173 1.00000
  Ni4 Ni 0.34827 0.00000 0.34827 1.00000
  Ni5 Ni 0.19280 0.50000 0.69280 1.00000
  Ni6 Ni 0.80720 0.50000 0.30720 1.00000
  Ni7 Ni 0.00000 0.00000 0.50000 1.00000
  Ni8 Ni 0.00000 0.50000 0.00000 1.00000
  Ni9 Ni 0.50000 0.00000 0.00000 1.00000
  Ni10 Ni 0.50000 0.50000 0.50000 1.00000
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