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Sm5Ga2Ru

Alexandria ALEX

Alex-ID: agm005999715 · Space group: Pbam (#55)

Basic Information

Formula
Sm5Ga2Ru
Alex-ID
agm005999715
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
429.33
ų
Cell a
4.6351
Å
Cell b
7.7044
Å
Cell c
12.0225
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Ga2Ru
Sm
10.00 · 62.5%
Ga
4.00 · 25.0%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.4108
eV/atom
Corrected total energy
-84.4775
eV
Raw total energy
-84.4775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

Sm5Ru2 SmGa Sm3Ga2

Computed at

2023-08-25 04:32:38

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: agm005999715).

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 agm005999715
data_agm005999715
_cell_length_a     4.63511
_cell_length_b     7.70440
_cell_length_c     12.02249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       429.33219
_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 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.85307 0.20696 1.00000
  Sm4 Sm 0.00000 0.14693 0.79304 1.00000
  Sm5 Sm 0.00000 0.64693 0.70696 1.00000
  Sm6 Sm 0.00000 0.35307 0.29304 1.00000
  Sm7 Sm 0.50000 0.68552 0.42335 1.00000
  Sm8 Sm 0.50000 0.31448 0.57665 1.00000
  Sm9 Sm 0.50000 0.81448 0.92335 1.00000
  Sm10 Sm 0.50000 0.18552 0.07665 1.00000
  Ga1 Ga 0.50000 0.56954 0.16678 1.00000
  Ga2 Ga 0.50000 0.43046 0.83322 1.00000
  Ga3 Ga 0.50000 0.93046 0.66678 1.00000
  Ga4 Ga 0.50000 0.06954 0.33322 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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