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Sm3YGa2

Alexandria ALEX

Alex-ID: agm005606763 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Sm3YGa2
Alex-ID
agm005606763
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
323.90
ų
Cell a
5.0831
Å
Cell b
6.6418
Å
Cell c
9.5939
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3YGa2
Sm
6.00 · 50.0%
Y
2.00 · 16.7%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.4097
eV/atom
Corrected total energy
-58.3015
eV
Raw total energy
-58.3015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
12.3326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Sm3Ga2 Y3Ga2 Sm

Computed at

2023-08-17 23:09:58.616885

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: agm005606763).

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 agm005606763
data_agm005606763
_cell_length_a     5.08309
_cell_length_b     6.64182
_cell_length_c     9.59391
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.89949
_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 0.00000 0.47565 0.95081 1.00000
  Sm2 Sm 0.00000 0.97565 0.04919 1.00000
  Sm3 Sm 0.50000 0.68178 0.17606 1.00000
  Sm4 Sm 0.50000 0.18178 0.82394 1.00000
  Sm5 Sm 0.00000 0.31828 0.32934 1.00000
  Sm6 Sm 0.00000 0.81828 0.67066 1.00000
  Y1 Y 0.50000 0.52287 0.55238 1.00000
  Y2 Y 0.50000 0.02287 0.44762 1.00000
  Ga1 Ga 0.50000 0.70905 0.85302 1.00000
  Ga2 Ga 0.50000 0.20905 0.14698 1.00000
  Ga3 Ga 0.00000 0.29237 0.64576 1.00000
  Ga4 Ga 0.00000 0.79237 0.35424 1.00000
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