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Gd5Si2Sn

Alexandria ALEX

Alex-ID: agm079102809 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Gd5Si2Sn
Alex-ID
agm079102809
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
422.69
ų
Cell a
8.8421
Å
Cell b
8.8421
Å
Cell c
8.8421
Å
α angle
127.44
°
β angle
127.44
°
γ angle
77.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd5Si2Sn
Gd
10.00 · 62.5%
Si
4.00 · 25.0%
Sn
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6936
eV/atom
Corrected total energy
-181.6043
eV
Raw total energy
-181.6043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
16.1258
Total magnetisation
-46.7028
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Gd5Si2Sn

Computed at

2025-01-10 05:21:53

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: agm079102809).

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 agm079102809
data_agm079102809
_cell_length_a     8.84210
_cell_length_b     8.84210
_cell_length_c     8.84210
_cell_angle_alpha  127.43670
_cell_angle_beta   127.43670
_cell_angle_gamma  77.53935
_cell_volume       422.68953
_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 0.47831 0.30089 0.50000 1.00000
  Gd2 Gd 0.52169 0.69911 0.50000 1.00000
  Gd3 Gd 0.30089 0.80089 0.82258 1.00000
  Gd4 Gd 0.69911 0.19911 0.17742 1.00000
  Gd5 Gd 0.80089 0.97831 0.50000 1.00000
  Gd6 Gd 0.19911 0.02169 0.50000 1.00000
  Gd7 Gd 0.97831 0.47831 0.17742 1.00000
  Gd8 Gd 0.02169 0.52169 0.82258 1.00000
  Gd9 Gd 0.00000 0.00000 0.00000 1.00000
  Gd10 Gd 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.63653 0.13653 0.77306 1.00000
  Si2 Si 0.36347 0.86347 0.22694 1.00000
  Si3 Si 0.13653 0.36347 0.50000 1.00000
  Si4 Si 0.86347 0.63653 0.50000 1.00000
  Sn1 Sn 0.25000 0.25000 0.00000 1.00000
  Sn2 Sn 0.75000 0.75000 0.00000 1.00000
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