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Sc2Co12SnGe11

Alexandria ALEX

Alex-ID: agm019430189 · Space group: P6mm (#183)

Alexandria Database API

Basic Information

Formula
Sc2Co12SnGe11
Alex-ID
agm019430189
Elements
4
Sites
26
Space group
P6mm (#183)
Crystal system
hexagonal
Volume
350.21
ų
Cell a
5.0916
Å
Cell b
5.0916
Å
Cell c
15.5989
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Co12SnGe11
Sc
2.00 · 7.7%
Co
12.00 · 46.2%
Sn
1.00 · 3.8%
Ge
11.00 · 42.3%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.3223
eV/atom
Corrected total energy
-161.3211
eV
Raw total energy
-161.3211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C11D12_4_spg183

Decomposition

Sc4Co7Ge6 CoSn2 CoSn Sc(CoGe)6

Computed at

2024-11-13 14:21:15.097150

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: agm019430189).

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 agm019430189
data_agm019430189
_cell_length_a     5.09159
_cell_length_b     5.09159
_cell_length_c     15.59886
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       350.21135
_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 0.99382 1.00000
  Sc2 Sc 0.00000 0.00000 0.50398 1.00000
  Co1 Co 0.00000 0.50000 0.12269 1.00000
  Co2 Co 0.00000 0.50000 0.62555 1.00000
  Co3 Co 0.50000 0.00000 0.12269 1.00000
  Co4 Co 0.50000 0.00000 0.62555 1.00000
  Co5 Co 0.50000 0.50000 0.12269 1.00000
  Co6 Co 0.50000 0.50000 0.62555 1.00000
  Co7 Co 0.00000 0.50000 0.37634 1.00000
  Co8 Co 0.00000 0.50000 0.87393 1.00000
  Co9 Co 0.50000 0.00000 0.37634 1.00000
  Co10 Co 0.50000 0.00000 0.87393 1.00000
  Co11 Co 0.50000 0.50000 0.37634 1.00000
  Co12 Co 0.50000 0.50000 0.87393 1.00000
  Sn1 Sn 0.00000 0.00000 0.17172 1.00000
  Ge1 Ge 0.33333 0.66667 0.50084 1.00000
  Ge2 Ge 0.33333 0.66667 0.99871 1.00000
  Ge3 Ge 0.66667 0.33333 0.99871 1.00000
  Ge4 Ge 0.66667 0.33333 0.50084 1.00000
  Ge5 Ge 0.33333 0.66667 0.25024 1.00000
  Ge6 Ge 0.33333 0.66667 0.74957 1.00000
  Ge7 Ge 0.66667 0.33333 0.25024 1.00000
  Ge8 Ge 0.66667 0.33333 0.74957 1.00000
  Ge9 Ge 0.00000 0.00000 0.67007 1.00000
  Ge10 Ge 0.00000 0.00000 0.33826 1.00000
  Ge11 Ge 0.00000 0.00000 0.82792 1.00000
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