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GdSn2

Alexandria ALEX

Alex-ID: agm002189264 · Space group: I4_1/amd (#141)

Basic Information

Formula
GdSn2
Alex-ID
agm002189264
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
321.24
ų
Cell a
4.4345
Å
Cell b
4.4345
Å
Cell c
16.6367
Å
α angle
97.70
°
β angle
97.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdSn2
Gd
4.00 · 33.3%
Sn
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.6043
eV/atom
Corrected total energy
-95.5984
eV
Raw total energy
-95.5984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
6.9804
Total magnetisation
28.2612
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

GdSn2

Computed at

2018-09-11 08:33:49

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: agm002189264).

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 agm002189264
data_agm002189264
_cell_length_a     4.43451
_cell_length_b     4.43451
_cell_length_c     16.63669
_cell_angle_alpha  97.69616
_cell_angle_beta   97.69616
_cell_angle_gamma  89.99935
_cell_volume       321.23759
_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 0.95114 0.20051 0.40180 1.00000
  Gd2 Gd 0.70051 0.45114 0.90180 1.00000
  Gd3 Gd 0.04886 0.79949 0.59820 1.00000
  Gd4 Gd 0.29949 0.54886 0.09820 1.00000
  Sn1 Sn 0.78226 0.03202 0.06389 1.00000
  Sn2 Sn 0.53202 0.28226 0.56389 1.00000
  Sn3 Sn 0.21774 0.96798 0.93611 1.00000
  Sn4 Sn 0.46798 0.71774 0.43611 1.00000
  Sn5 Sn 0.12535 0.37465 0.75000 1.00000
  Sn6 Sn 0.87465 0.62535 0.25000 1.00000
  Sn7 Sn 0.37429 0.12571 0.25000 1.00000
  Sn8 Sn 0.62571 0.87429 0.75000 1.00000
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