Navigation

HEAS Data Platform · Materials Science Database

Sc4Co3

Alexandria ALEX

Alex-ID: agm005487245 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc4Co3
Alex-ID
agm005487245
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
121.17
ų
Cell a
10.8496
Å
Cell b
10.8496
Å
Cell c
10.8496
Å
α angle
162.06
°
β angle
162.06
°
γ angle
25.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Co3
Sc
4.00 · 57.1%
Co
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2287
eV/atom
Formation energy
-0.0837
eV/atom
Corrected total energy
-47.2830
eV
Raw total energy
-47.2830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9612
Total magnetisation
0.6649
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

Sc3Co ScCo

Computed at

2023-03-18 02:10:26.989754

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: agm005487245).

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 agm005487245
data_agm005487245
_cell_length_a     10.84955
_cell_length_b     10.84955
_cell_length_c     10.84955
_cell_angle_alpha  162.05729
_cell_angle_beta   162.05729
_cell_angle_gamma  25.48072
_cell_volume       121.16787
_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 0.82856 0.82856 0.00000 1.00000
  Sc2 Sc 0.56868 0.56868 0.00000 1.00000
  Sc3 Sc 0.43132 0.43132 0.00000 1.00000
  Sc4 Sc 0.17144 0.17144 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.70421 0.70421 0.00000 1.00000
  Co3 Co 0.29579 0.29579 0.00000 1.00000
Get direct link