Navigation

HEAS Data Platform · Materials Science Database

SmSc2Co3

Alexandria ALEX

Alex-ID: agm020007204 · Space group: Cmmm (#65)

Basic Information

Formula
SmSc2Co3
Alex-ID
agm020007204
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
201.30
ų
Cell a
7.1877
Å
Cell b
7.1877
Å
Cell c
6.5010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSc2Co3
Sm
2.00 · 16.7%
Sc
4.00 · 33.3%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-0.1869
eV/atom
Corrected total energy
-79.7585
eV
Raw total energy
-79.7585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
6.8690
Total magnetisation
2.1362
μB

Additional Information

Prototype ID

AB2C3_4644_spg2

Decomposition

Sm3Co ScCo2 ScCo

Computed at

2025-04-14 06:55:07

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: agm020007204).

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 agm020007204
data_agm020007204
_cell_length_a     7.18766
_cell_length_b     7.18766
_cell_length_c     6.50098
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17509
_cell_volume       201.30284
_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
  Sm1 Sm 0.33596 0.66404 0.50000 1.00000
  Sm2 Sm 0.66404 0.33596 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.33386 0.66614 0.00000 1.00000
  Sc4 Sc 0.66614 0.33386 0.00000 1.00000
  Co1 Co 0.83806 0.16194 0.23032 1.00000
  Co2 Co 0.50000 0.50000 0.76294 1.00000
  Co3 Co 0.16194 0.83806 0.76968 1.00000
  Co4 Co 0.83806 0.16194 0.76968 1.00000
  Co5 Co 0.16194 0.83806 0.23032 1.00000
  Co6 Co 0.50000 0.50000 0.23706 1.00000
Get direct link