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Sc16Zn4FeCo3

Alexandria ALEX

Alex-ID: agm020902816 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Sc16Zn4FeCo3
Alex-ID
agm020902816
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
468.72
ų
Cell a
8.7277
Å
Cell b
8.7277
Å
Cell c
8.7277
Å
α angle
59.87
°
β angle
59.87
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc16Zn4FeCo3
Sc
16.00 · 66.7%
Zn
4.00 · 16.7%
Fe
1.00 · 4.2%
Co
3.00 · 12.5%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.2600
eV/atom
Corrected total energy
-142.4911
eV
Raw total energy
-142.4911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

Sc4ZnCo Sc10Zn3Co Sc3Co ScFe2

Computed at

2024-11-12 10:12:42.980494

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: agm020902816).

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 agm020902816
data_agm020902816
_cell_length_a     8.72773
_cell_length_b     8.72773
_cell_length_c     8.72773
_cell_angle_alpha  59.87056
_cell_angle_beta   59.87056
_cell_angle_gamma  59.87056
_cell_volume       468.71755
_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 0.56002 0.93880 0.56002 1.00000
  Sc2 Sc 0.93880 0.56002 0.56002 1.00000
  Sc3 Sc 0.56002 0.56002 0.93880 1.00000
  Sc4 Sc 0.94032 0.55989 0.94032 1.00000
  Sc5 Sc 0.55989 0.94032 0.94032 1.00000
  Sc6 Sc 0.94032 0.94032 0.55989 1.00000
  Sc7 Sc 0.18731 0.81328 0.18731 1.00000
  Sc8 Sc 0.81328 0.18731 0.18731 1.00000
  Sc9 Sc 0.18731 0.18731 0.81328 1.00000
  Sc10 Sc 0.81173 0.19029 0.81173 1.00000
  Sc11 Sc 0.19029 0.81173 0.81173 1.00000
  Sc12 Sc 0.81173 0.81173 0.19029 1.00000
  Sc13 Sc 0.39835 0.39835 0.39835 1.00000
  Sc14 Sc 0.39752 0.39752 0.80580 1.00000
  Sc15 Sc 0.80580 0.39752 0.39752 1.00000
  Sc16 Sc 0.39752 0.80580 0.39752 1.00000
  Zn1 Zn 0.17137 0.17137 0.17137 1.00000
  Zn2 Zn 0.17163 0.17163 0.48620 1.00000
  Zn3 Zn 0.48620 0.17163 0.17163 1.00000
  Zn4 Zn 0.17163 0.48620 0.17163 1.00000
  Fe1 Fe 0.60668 0.60668 0.60668 1.00000
  Co1 Co 0.60756 0.60756 0.17728 1.00000
  Co2 Co 0.17728 0.60756 0.60756 1.00000
  Co3 Co 0.60756 0.17728 0.60756 1.00000
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