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SmGd2Se3

Alexandria ALEX

Alex-ID: agm078748810 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
SmGd2Se3
Alex-ID
agm078748810
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
151.11
ų
Cell a
7.1861
Å
Cell b
7.1861
Å
Cell c
7.1861
Å
α angle
146.52
°
β angle
131.85
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGd2Se3
Sm
1.00 · 16.7%
Gd
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.8417
eV/atom
Corrected total energy
-54.4073
eV
Raw total energy
-54.4073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
4.1177
Total magnetisation
13.6724
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

SmGdSe2 GdSe

Computed at

2025-01-10 03:53:36

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: agm078748810).

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 agm078748810
data_agm078748810
_cell_length_a     7.18614
_cell_length_b     7.18614
_cell_length_c     7.18614
_cell_angle_alpha  146.52102
_cell_angle_beta   131.84892
_cell_angle_gamma  59.91680
_cell_volume       151.10559
_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
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Gd1 Gd 0.83496 0.83496 0.00000 1.00000
  Gd2 Gd 0.16504 0.16504 0.00000 1.00000
  Se1 Se 0.33033 0.83033 0.50000 1.00000
  Se2 Se 0.66967 0.16967 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
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