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Sc3Co

Alexandria ALEX

Alex-ID: agm005489095 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sc3Co
Alex-ID
agm005489095
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.04
ų
Cell a
10.0227
Å
Cell b
10.0227
Å
Cell c
10.0227
Å
α angle
156.88
°
β angle
156.88
°
γ angle
32.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Co
Sc
6.00 · 75.0%
Co
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3295
eV/atom
Formation energy
0.0995
eV/atom
Corrected total energy
-51.4404
eV
Raw total energy
-51.4404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
12.0477
Total magnetisation
0.0045
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Sc3Co

Computed at

2023-03-19 04:11:29.665795

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: agm005489095).

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 agm005489095
data_agm005489095
_cell_length_a     10.02271
_cell_length_b     10.02271
_cell_length_c     10.02271
_cell_angle_alpha  156.88476
_cell_angle_beta   156.88476
_cell_angle_gamma  32.91958
_cell_volume       155.03714
_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 0.00000 0.50000 1.00000
  Sc2 Sc 0.12349 0.12349 0.00000 1.00000
  Sc3 Sc 0.87651 0.87651 0.00000 1.00000
  Sc4 Sc 0.75000 0.25000 0.50000 1.00000
  Sc5 Sc 0.25000 0.75000 0.50000 1.00000
  Sc6 Sc 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.38711 0.38711 0.00000 1.00000
  Co2 Co 0.61289 0.61289 0.00000 1.00000
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