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Sc(Zn2Co)2

Alexandria ALEX

Alex-ID: agm005944232 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc(Zn2Co)2
Alex-ID
agm005944232
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
99.03
ų
Cell a
4.8925
Å
Cell b
5.1167
Å
Cell c
5.1166
Å
α angle
77.00
°
β angle
61.55
°
γ angle
61.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(Zn2Co)2
Sc
1.00 · 14.3%
Zn
4.00 · 57.1%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.1724
eV/atom
Corrected total energy
-26.8986
eV
Raw total energy
-26.8986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.3739
Total magnetisation
2.4163
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

Sc2Zn4Co3 Sc3ZnCo8 Sc(Zn10Co)2

Computed at

2023-10-15 18:13:54

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: agm005944232).

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 agm005944232
data_agm005944232
_cell_length_a     4.89252
_cell_length_b     5.11668
_cell_length_c     5.11662
_cell_angle_alpha  77.00013
_cell_angle_beta   61.55455
_cell_angle_gamma  61.55504
_cell_volume       99.02610
_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 0.99999 0.00000 0.00000 1.00000
  Zn1 Zn 0.69650 0.60746 0.99952 1.00000
  Zn2 Zn 0.30351 0.39254 0.00048 1.00000
  Zn3 Zn 0.69649 0.99952 0.60748 1.00000
  Zn4 Zn 0.30352 0.00048 0.39252 1.00000
  Co1 Co 0.74966 0.49975 0.49975 1.00000
  Co2 Co 0.25034 0.50025 0.50025 1.00000
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