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GdSn3

Alexandria ALEX

Alex-ID: agm002243283 · Space group: Cmcm (#63)

Basic Information

Formula
GdSn3
Alex-ID
agm002243283
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
218.20
ų
Cell a
4.4162
Å
Cell b
4.4664
Å
Cell c
11.2865
Å
α angle
101.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdSn3
Gd
2.00 · 25.0%
Sn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.4726
eV/atom
Corrected total energy
-55.9596
eV
Raw total energy
-55.9595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
3.6574
Total magnetisation
14.0246
μB

Additional Information

Prototype ID

AB3_52_spg63

Decomposition

GdSn3

Computed at

2018-12-07 16:33:03

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: agm002243283).

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 agm002243283
data_agm002243283
_cell_length_a     4.41623
_cell_length_b     4.46643
_cell_length_c     11.28651
_cell_angle_alpha  101.43467
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.20481
_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 0.25000 0.57615 0.15253 1.00000
  Gd2 Gd 0.75000 0.42385 0.84747 1.00000
  Sn1 Sn 0.25000 0.18304 0.36675 1.00000
  Sn2 Sn 0.75000 0.81696 0.63325 1.00000
  Sn3 Sn 0.75000 0.04573 0.09157 1.00000
  Sn4 Sn 0.25000 0.95427 0.90843 1.00000
  Sn5 Sn 0.75000 0.68404 0.36935 1.00000
  Sn6 Sn 0.25000 0.31596 0.63065 1.00000
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