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ScCo3

Alexandria ALEX

Alex-ID: agm005494330 · Space group: Pmmn (#59)

Basic Information

Formula
ScCo3
Alex-ID
agm005494330
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
106.71
ų
Cell a
4.0774
Å
Cell b
5.0990
Å
Cell c
5.1328
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCo3
Sc
2.00 · 25.0%
Co
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
-0.0865
eV/atom
Corrected total energy
-56.0980
eV
Raw total energy
-56.0980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
10.7144
Total magnetisation
6.7910
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

ScCo2 Co

Computed at

2023-03-19 03:54:10.759991

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: agm005494330).

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 agm005494330
data_agm005494330
_cell_length_a     4.07740
_cell_length_b     5.09900
_cell_length_c     5.13281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.71449
_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 0.00000 0.38163 0.00000 1.00000
  Sc2 Sc 0.50000 0.61837 0.50000 1.00000
  Co1 Co 0.50000 0.74294 0.00000 1.00000
  Co2 Co 0.00000 0.86916 0.24398 1.00000
  Co3 Co 0.50000 0.13084 0.25602 1.00000
  Co4 Co 0.00000 0.25706 0.50000 1.00000
  Co5 Co 0.00000 0.86916 0.75602 1.00000
  Co6 Co 0.50000 0.13084 0.74398 1.00000
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