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Sm2Ni2Ge5Ru

Alexandria ALEX

Alex-ID: agm041399487 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Sm2Ni2Ge5Ru
Alex-ID
agm041399487
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
349.51
ų
Cell a
8.2583
Å
Cell b
8.2583
Å
Cell c
8.2583
Å
α angle
137.48
°
β angle
106.28
°
γ angle
89.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ni2Ge5Ru
Sm
4.00 · 20.0%
Ni
4.00 · 20.0%
Ge
10.00 · 50.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6671
eV/atom
Corrected total energy
-120.0973
eV
Raw total energy
-120.0973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.7319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Sm2Ni2Ge5Ru

Computed at

2024-11-02 04:01:52.606257

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: agm041399487).

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 agm041399487
data_agm041399487
_cell_length_a     8.25832
_cell_length_b     8.25832
_cell_length_c     8.25832
_cell_angle_alpha  137.47803
_cell_angle_beta   106.27773
_cell_angle_gamma  89.00806
_cell_volume       349.50868
_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 0.89977 0.63370 0.26607 1.00000
  Sm2 Sm 0.36763 0.13370 0.23393 1.00000
  Sm3 Sm 0.10023 0.36630 0.73393 1.00000
  Sm4 Sm 0.63237 0.86630 0.76607 1.00000
  Ni1 Ni 0.96601 0.86131 0.10470 1.00000
  Ni2 Ni 0.75661 0.36131 0.39530 1.00000
  Ni3 Ni 0.03399 0.13869 0.89530 1.00000
  Ni4 Ni 0.24339 0.63869 0.60470 1.00000
  Ge1 Ge 0.23612 0.90053 0.33559 1.00000
  Ge2 Ge 0.56494 0.40053 0.16441 1.00000
  Ge3 Ge 0.76388 0.09947 0.66441 1.00000
  Ge4 Ge 0.43506 0.59947 0.83559 1.00000
  Ge5 Ge 0.00000 0.75000 0.75000 1.00000
  Ge6 Ge 0.00000 0.25000 0.25000 1.00000
  Ge7 Ge 0.72855 0.47855 0.75000 1.00000
  Ge8 Ge 0.27145 0.52145 0.25000 1.00000
  Ge9 Ge 0.27145 0.02145 0.75000 1.00000
  Ge10 Ge 0.72855 0.97855 0.25000 1.00000
  Ru1 Ru 0.50000 0.25000 0.75000 1.00000
  Ru2 Ru 0.50000 0.75000 0.25000 1.00000
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