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ScCo2(Ni2Ge3)2

Alexandria ALEX

Alex-ID: agm020133993 · Space group: Cmm2 (#35)

Alexandria Database API

Basic Information

Formula
ScCo2(Ni2Ge3)2
Alex-ID
agm020133993
Elements
4
Sites
13
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
176.04
ų
Cell a
5.0988
Å
Cell b
5.0988
Å
Cell c
7.7930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCo2(Ni2Ge3)2
Sc
1.00 · 7.7%
Co
2.00 · 15.4%
Ni
4.00 · 30.8%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.3791
eV/atom
Corrected total energy
-76.3475
eV
Raw total energy
-76.3475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
9.7293
Total magnetisation
0.3666
μB

Additional Information

Prototype ID

AB2C4D6_79_spg35

Decomposition

Sc3(NiGe)4 Sc(CoGe)6 NiGe

Computed at

2025-03-13 00:07:19

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: agm020133993).

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 agm020133993
data_agm020133993
_cell_length_a     5.09875
_cell_length_b     5.09875
_cell_length_c     7.79298
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.66851
_cell_volume       176.03646
_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 0.50000 0.50000 0.00200 1.00000
  Co1 Co 0.50000 0.00000 0.24834 1.00000
  Co2 Co 0.00000 0.50000 0.24834 1.00000
  Ni1 Ni 0.00000 0.00000 0.24992 1.00000
  Ni2 Ni 0.50000 0.00000 0.75093 1.00000
  Ni3 Ni 0.00000 0.50000 0.75093 1.00000
  Ni4 Ni 0.00000 0.00000 0.74979 1.00000
  Ge1 Ge 0.16788 0.83212 0.00146 1.00000
  Ge2 Ge 0.83212 0.16788 0.00146 1.00000
  Ge3 Ge 0.16972 0.83028 0.49765 1.00000
  Ge4 Ge 0.83028 0.16972 0.49765 1.00000
  Ge5 Ge 0.50000 0.50000 0.34062 1.00000
  Ge6 Ge 0.50000 0.50000 0.66095 1.00000
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