Navigation

HEAS Data Platform · Materials Science Database

Sc3SbC

Alexandria ALEX

Alex-ID: agm003051981 · Space group: Amm2 (#38)

Basic Information

Formula
Sc3SbC
Alex-ID
agm003051981
Elements
3
Sites
5
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
149.38
ų
Cell a
3.2568
Å
Cell b
7.9763
Å
Cell c
7.9763
Å
α angle
133.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3SbC
Sc
3.00 · 60.0%
Sb
1.00 · 20.0%
C
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7305
eV/atom
Formation energy
-0.0487
eV/atom
Corrected total energy
-32.5843
eV
Raw total energy
-32.5843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
3.2152
Total magnetisation
0.0710
μB

Additional Information

Prototype ID

ABC3_1088_spg38

Decomposition

Sc3SbC

Computed at

2016-03-31 09:35:15

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: agm003051981).

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 agm003051981
data_agm003051981
_cell_length_a     3.25679
_cell_length_b     7.97627
_cell_length_c     7.97627
_cell_angle_alpha  133.86798
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.37834
_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 0.19260 0.33225 1.00000
  Sc2 Sc 0.50000 0.66775 0.80740 1.00000
  Sc3 Sc 0.00000 0.26316 0.73684 1.00000
  Sb1 Sb 0.50000 0.09506 0.90494 1.00000
  C1 C 0.00000 0.40947 0.59053 1.00000
Get direct link