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HEAS Data Platform · Materials Science Database

Sc2Ni6Ge

Alexandria ALEX

Alex-ID: agm005751370 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Ni6Ge
Alex-ID
agm005751370
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.09
ų
Cell a
5.1287
Å
Cell b
5.0268
Å
Cell c
5.6466
Å
α angle
79.00
°
β angle
90.00
°
γ angle
120.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ni6Ge
Sc
2.00 · 22.2%
Ni
6.00 · 66.7%
Ge
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.4641
eV/atom
Corrected total energy
-56.1606
eV
Raw total energy
-56.1606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
5.6754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Sc6Ni16Ge7 ScNi3 Sc2(Ni3Ge)3

Computed at

2023-07-09 08:18:21.445015

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: agm005751370).

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 agm005751370
data_agm005751370
_cell_length_a     5.12865
_cell_length_b     5.02680
_cell_length_c     5.64659
_cell_angle_alpha  78.99989
_cell_angle_beta   90.00000
_cell_angle_gamma  120.67256
_cell_volume       122.08679
_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 0.64801 0.29601 0.15064 1.00000
  Sc2 Sc 0.35199 0.70399 0.84936 1.00000
  Ni1 Ni 0.86596 0.25909 0.66725 1.00000
  Ni2 Ni 0.87264 0.74529 0.68306 1.00000
  Ni3 Ni 0.39313 0.25909 0.66725 1.00000
  Ni4 Ni 0.13404 0.74091 0.33275 1.00000
  Ni5 Ni 0.12736 0.25471 0.31694 1.00000
  Ni6 Ni 0.60687 0.74091 0.33275 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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