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Sm2DyGa4

Alexandria ALEX

Alex-ID: agm005969943 · Space group: Immm (#71)

Basic Information

Formula
Sm2DyGa4
Alex-ID
agm005969943
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
166.44
ų
Cell a
4.1722
Å
Cell b
4.2987
Å
Cell c
9.7516
Å
α angle
102.73
°
β angle
102.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyGa4
Ga
4.00 · 57.1%
Sm
2.00 · 28.6%
Dy
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.6166
eV/atom
Corrected total energy
-30.4840
eV
Raw total energy
-30.4840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
5.4335
Total magnetisation
0.4979
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

SmDyGa2 SmGa2

Computed at

2023-09-24 07:45:12

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: agm005969943).

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 agm005969943
data_agm005969943
_cell_length_a     4.17217
_cell_length_b     4.29874
_cell_length_c     9.75157
_cell_angle_alpha  102.73328
_cell_angle_beta   102.35236
_cell_angle_gamma  90.00000
_cell_volume       166.44086
_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
  Ga1 Ga 0.64266 0.64266 0.28533 1.00000
  Ga2 Ga 0.35734 0.35734 0.71467 1.00000
  Ga3 Ga 0.06554 0.56554 0.13107 1.00000
  Ga4 Ga 0.93446 0.43446 0.86893 1.00000
  Sm1 Sm 0.81562 0.81562 0.63125 1.00000
  Sm2 Sm 0.18438 0.18438 0.36875 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
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