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Sm4Ge16Ru3

Alexandria ALEX

Alex-ID: agm008249705 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm4Ge16Ru3
Alex-ID
agm008249705
Elements
3
Sites
23
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
444.06
ų
Cell a
6.2368
Å
Cell b
6.2368
Å
Cell c
11.4159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Ge16Ru3
Sm
4.00 · 17.4%
Ge
16.00 · 69.6%
Ru
3.00 · 13.0%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.3643
eV/atom
Corrected total energy
-128.9790
eV
Raw total energy
-128.9790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C16_6_spg123

Decomposition

Sm5(Ge7Ru2)2 Sm3Ge5 Ge

Computed at

2024-04-21 21:44:23.485745

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: agm008249705).

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 agm008249705
data_agm008249705
_cell_length_a     6.23684
_cell_length_b     6.23684
_cell_length_c     11.41587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       444.05678
_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 0.00000 0.80746 1.00000
  Sm2 Sm 0.00000 0.50000 0.19254 1.00000
  Sm3 Sm 0.00000 0.50000 0.80746 1.00000
  Sm4 Sm 0.50000 0.00000 0.19254 1.00000
  Ge1 Ge 0.00000 0.00000 0.76697 1.00000
  Ge2 Ge 0.28937 0.28937 0.00000 1.00000
  Ge3 Ge 0.50000 0.50000 0.77689 1.00000
  Ge4 Ge 0.71063 0.28937 0.00000 1.00000
  Ge5 Ge 0.50000 0.50000 0.22311 1.00000
  Ge6 Ge 0.71063 0.71063 0.00000 1.00000
  Ge7 Ge 0.00000 0.00000 0.23303 1.00000
  Ge8 Ge 0.74887 0.74887 0.61935 1.00000
  Ge9 Ge 0.74887 0.25113 0.38065 1.00000
  Ge10 Ge 0.25113 0.25113 0.61935 1.00000
  Ge11 Ge 0.25113 0.74887 0.38065 1.00000
  Ge12 Ge 0.28937 0.71063 0.00000 1.00000
  Ge13 Ge 0.74887 0.74887 0.38065 1.00000
  Ge14 Ge 0.74887 0.25113 0.61935 1.00000
  Ge15 Ge 0.25113 0.25113 0.38065 1.00000
  Ge16 Ge 0.25113 0.74887 0.61935 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000
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