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Gd(SnAs)2

Alexandria ALEX

Alex-ID: agm002199178 · Space group: C2/m (#12)

Basic Information

Formula
Gd(SnAs)2
Alex-ID
agm002199178
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.15
ų
Cell a
4.3665
Å
Cell b
4.3665
Å
Cell c
8.8992
Å
α angle
74.17
°
β angle
74.17
°
γ angle
57.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd(SnAs)2
As
2.00 · 40.0%
Gd
1.00 · 20.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-0.4918
eV/atom
Corrected total energy
-33.8448
eV
Raw total energy
-33.8448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
4.1914
Total magnetisation
6.8749
μB

Additional Information

Prototype ID

AB2C2_46_spg166

Decomposition

Sn4As3 Sn GdAs

Computed at

2018-10-07 17:56:12

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: agm002199178).

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 agm002199178
data_agm002199178
_cell_length_a     4.36648
_cell_length_b     4.36648
_cell_length_c     8.89915
_cell_angle_alpha  74.16564
_cell_angle_beta   74.16564
_cell_angle_gamma  57.61006
_cell_volume       136.15208
_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
  As1 As 0.59862 0.59862 0.19870 1.00000
  As2 As 0.40138 0.40138 0.80130 1.00000
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.21684 0.21684 0.35686 1.00000
  Sn2 Sn 0.78316 0.78316 0.64314 1.00000
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