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Sc3C

Alexandria ALEX

Alex-ID: agm005492937 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Sc3C
Alex-ID
agm005492937
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
187.28
ų
Cell a
8.4415
Å
Cell b
8.4415
Å
Cell c
3.0348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3C
Sc
6.00 · 75.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5615
eV/atom
Formation energy
0.2168
eV/atom
Corrected total energy
-54.7030
eV
Raw total energy
-54.7030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.9598
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB3_484_spg63

Decomposition

Sc2C Sc

Computed at

2023-03-18 16:55:21.784256

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: agm005492937).

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 agm005492937
data_agm005492937
_cell_length_a     8.44151
_cell_length_b     8.44151
_cell_length_c     3.03480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.28390
_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 0.78253 0.56505 0.25000 1.00000
  Sc2 Sc 0.43495 0.21747 0.25000 1.00000
  Sc3 Sc 0.78253 0.21747 0.25000 1.00000
  Sc4 Sc 0.21747 0.43495 0.75000 1.00000
  Sc5 Sc 0.56505 0.78253 0.75000 1.00000
  Sc6 Sc 0.21747 0.78253 0.75000 1.00000
  C1 C 0.33333 0.66667 0.25000 1.00000
  C2 C 0.66667 0.33333 0.75000 1.00000
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