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Sc6ZnCo5

Alexandria ALEX

Alex-ID: agm006102432 · Space group: Immm (#71)

Basic Information

Formula
Sc6ZnCo5
Alex-ID
agm006102432
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
189.31
ų
Cell a
4.4620
Å
Cell b
6.3341
Å
Cell c
7.7380
Å
α angle
114.16
°
β angle
106.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6ZnCo5
Sc
6.00 · 50.0%
Zn
1.00 · 8.3%
Co
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.3356
eV/atom
Corrected total energy
-78.9133
eV
Raw total energy
-78.9133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
7.2667
Total magnetisation
1.1622
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Sc4ZnCo3 ScCo

Computed at

2023-09-05 23:35:11.147918

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: agm006102432).

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 agm006102432
data_agm006102432
_cell_length_a     4.46199
_cell_length_b     6.33407
_cell_length_c     7.73798
_cell_angle_alpha  114.15996
_cell_angle_beta   106.75732
_cell_angle_gamma  89.99980
_cell_volume       189.31448
_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 0.17087 0.42573 0.34175 1.00000
  Sc2 Sc 0.17088 0.91602 0.34175 1.00000
  Sc3 Sc 0.49999 0.26100 0.00000 1.00000
  Sc4 Sc 0.50001 0.73900 1.00000 1.00000
  Sc5 Sc 0.82912 0.08398 0.65825 1.00000
  Sc6 Sc 0.82913 0.57427 0.65825 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.33478 0.83478 0.66955 1.00000
  Co2 Co 0.66619 0.66619 0.33237 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.33381 0.33381 0.66763 1.00000
  Co5 Co 0.66522 0.16522 0.33045 1.00000
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