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Sc2Co5Si2Ge

Alexandria ALEX

Alex-ID: agm005129550 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2Co5Si2Ge
Alex-ID
agm005129550
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
263.76
ų
Cell a
3.2771
Å
Cell b
8.9714
Å
Cell c
8.9714
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Co5Si2Ge
Sc
4.00 · 20.0%
Co
10.00 · 50.0%
Si
4.00 · 20.0%
Ge
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
-0.5198
eV/atom
Corrected total energy
-137.8862
eV
Raw total energy
-137.8862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.8980
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Sc6Co30Si19 Sc6Co16Si7 Sc4Co7Ge6 ScCoGe

Computed at

2022-07-15 05:02:21.514884

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: agm005129550).

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 agm005129550
data_agm005129550
_cell_length_a     3.27710
_cell_length_b     8.97136
_cell_length_c     8.97136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.75806
_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 0.67592 0.17592 1.00000
  Sc2 Sc 0.00000 0.32408 0.82408 1.00000
  Sc3 Sc 0.00000 0.17592 0.32408 1.00000
  Sc4 Sc 0.00000 0.82408 0.67592 1.00000
  Co1 Co 0.50000 0.20980 0.06634 1.00000
  Co2 Co 0.50000 0.79020 0.93366 1.00000
  Co3 Co 0.50000 0.06634 0.79020 1.00000
  Co4 Co 0.50000 0.70980 0.43366 1.00000
  Co5 Co 0.50000 0.93366 0.20980 1.00000
  Co6 Co 0.50000 0.29020 0.56634 1.00000
  Co7 Co 0.50000 0.56634 0.70980 1.00000
  Co8 Co 0.50000 0.43366 0.29020 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.12113 0.62113 1.00000
  Si2 Si 0.00000 0.87887 0.37887 1.00000
  Si3 Si 0.00000 0.62113 0.87887 1.00000
  Si4 Si 0.00000 0.37887 0.12113 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.50000 1.00000
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