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ScNi5Ge2

Alexandria ALEX

Alex-ID: agm003474992 · Space group: Immm (#71)

Basic Information

Formula
ScNi5Ge2
Alex-ID
agm003474992
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
107.97
ų
Cell a
3.4576
Å
Cell b
5.9794
Å
Cell c
5.9794
Å
α angle
68.83
°
β angle
73.19
°
γ angle
73.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNi5Ge2
Sc
1.00 · 12.5%
Ni
5.00 · 62.5%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.4026
eV/atom
Corrected total energy
-47.7063
eV
Raw total energy
-47.7063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Sc6Ni16Ge7 Ni3Ge ScNi5Ge3

Computed at

2022-02-23 02:33:25.729400

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: agm003474992).

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 agm003474992
data_agm003474992
_cell_length_a     3.45760
_cell_length_b     5.97945
_cell_length_c     5.97945
_cell_angle_alpha  68.82593
_cell_angle_beta   73.19450
_cell_angle_gamma  73.19450
_cell_volume       107.96512
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.63772 0.55381 0.17075 1.00000
  Ni3 Ni 0.36228 0.44619 0.82925 1.00000
  Ni4 Ni 0.36228 0.82925 0.44619 1.00000
  Ni5 Ni 0.63772 0.17075 0.55381 1.00000
  Ge1 Ge 0.74498 0.75502 0.75502 1.00000
  Ge2 Ge 0.25502 0.24498 0.24498 1.00000
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