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Sc3Zn2In3Co

Alexandria ALEX

Alex-ID: agm033199133 · Space group: P-62m (#189)

Basic Information

Formula
Sc3Zn2In3Co
Alex-ID
agm033199133
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
172.12
ų
Cell a
7.5204
Å
Cell b
7.5204
Å
Cell c
3.5141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Zn2In3Co
Sc
3.00 · 33.3%
Zn
2.00 · 22.2%
In
3.00 · 33.3%
Co
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.3458
eV/atom
Corrected total energy
-40.0957
eV
Raw total energy
-40.0957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2174
Total magnetisation
0.4167
μB

Additional Information

Prototype ID

AB2C3D3_84_spg6

Decomposition

Sc3(In2Co)2 ScCo2 ScZnIn

Computed at

2025-03-09 06:15:28

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: agm033199133).

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 agm033199133
data_agm033199133
_cell_length_a     7.52035
_cell_length_b     7.52035
_cell_length_c     3.51409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       172.11557
_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 0.61541 0.61541 0.00000 1.00000
  Sc2 Sc 0.38459 0.00000 0.00000 1.00000
  Sc3 Sc 0.00000 0.38459 0.00000 1.00000
  Zn1 Zn 0.33333 0.66667 0.50000 1.00000
  Zn2 Zn 0.66667 0.33333 0.50000 1.00000
  In1 In 0.00000 0.73326 0.50000 1.00000
  In2 In 0.73326 0.00000 0.50000 1.00000
  In3 In 0.26674 0.26674 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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