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Sr2NiGe2Ru

Alexandria ALEX

Alex-ID: agm049570514 · Space group: Ibam (#72)

Basic Information

Formula
Sr2NiGe2Ru
Alex-ID
agm049570514
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
294.08
ų
Cell a
9.4055
Å
Cell b
9.4055
Å
Cell c
5.8245
Å
α angle
71.95
°
β angle
108.05
°
γ angle
142.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2NiGe2Ru
Sr
4.00 · 33.3%
Ni
2.00 · 16.7%
Ge
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.4725
eV/atom
Corrected total energy
-61.0166
eV
Raw total energy
-61.0166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0685
eV
DOS at Fermi level
10.6758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_33_spg72

Decomposition

SrGeRu SrNiGe

Computed at

2025-03-05 08:13:05

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: agm049570514).

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 agm049570514
data_agm049570514
_cell_length_a     9.40549
_cell_length_b     9.40549
_cell_length_c     5.82450
_cell_angle_alpha  71.94557
_cell_angle_beta   108.05443
_cell_angle_gamma  142.84751
_cell_volume       294.07905
_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
  Sr1 Sr 0.84654 0.15346 0.09723 1.00000
  Sr2 Sr 0.15346 0.84654 0.90277 1.00000
  Sr3 Sr 0.65346 0.34654 0.40436 1.00000
  Sr4 Sr 0.34654 0.65346 0.59564 1.00000
  Ni1 Ni 0.25000 0.25000 0.50000 1.00000
  Ni2 Ni 0.75000 0.75000 0.50000 1.00000
  Ge1 Ge 0.92472 0.07528 0.66895 1.00000
  Ge2 Ge 0.42473 0.57527 0.18034 1.00000
  Ge3 Ge 0.57527 0.42473 0.81966 1.00000
  Ge4 Ge 0.07528 0.92472 0.33105 1.00000
  Ru1 Ru 0.24997 0.24997 0.00000 1.00000
  Ru2 Ru 0.75003 0.75003 0.00000 1.00000
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