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Sc3Co5

Alexandria ALEX

Alex-ID: agm005496455 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3Co5
Alex-ID
agm005496455
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
112.22
ų
Cell a
5.2506
Å
Cell b
5.2506
Å
Cell c
4.2772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Co5
Sc
3.00 · 37.5%
Co
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1852
eV/atom
Formation energy
-0.1549
eV/atom
Corrected total energy
-55.8526
eV
Raw total energy
-55.8526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.2418
Total magnetisation
3.7004
μB

Additional Information

Prototype ID

A3B5_239_spg65

Decomposition

ScCo2 ScCo

Computed at

2023-03-19 03:50:40.182114

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: agm005496455).

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 agm005496455
data_agm005496455
_cell_length_a     5.25058
_cell_length_b     5.25058
_cell_length_c     4.27716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.88335
_cell_volume       112.21780
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.76719 0.23281 0.50000 1.00000
  Sc3 Sc 0.23281 0.76719 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.74715 0.74715 0.50000 1.00000
  Co5 Co 0.25285 0.25285 0.50000 1.00000
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