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Sm3Fe3Ge2Ru

Alexandria ALEX

Alex-ID: agm002336770 · Space group: P-62m (#189)

Basic Information

Formula
Sm3Fe3Ge2Ru
Alex-ID
agm002336770
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
178.95
ų
Cell a
4.4051
Å
Cell b
6.8490
Å
Cell c
6.8490
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Fe3Ge2Ru
Ru
1.00 · 11.1%
Ge
2.00 · 22.2%
Fe
3.00 · 33.3%
Sm
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2190
eV/atom
Formation energy
-0.2552
eV/atom
Corrected total energy
-60.3657
eV
Raw total energy
-60.3657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4865
Total magnetisation
7.5508
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Sm4Ge3 Sm3(GeRu)2 Sm7Ru3 Fe

Computed at

2019-02-08 07:08:45

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: agm002336770).

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 agm002336770
data_agm002336770
_cell_length_a     4.40512
_cell_length_b     6.84897
_cell_length_c     6.84897
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.95302
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Fe1 Fe 0.50000 0.79649 0.79649 1.00000
  Fe2 Fe 0.50000 0.20351 1.00000 1.00000
  Fe3 Fe 0.50000 1.00000 0.20351 1.00000
  Sm1 Sm 0.00000 0.00000 0.58650 1.00000
  Sm2 Sm 0.00000 0.58650 0.00000 1.00000
  Sm3 Sm 0.00000 0.41350 0.41350 1.00000
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