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Sc8C

Alexandria ALEX

Alex-ID: agm005503365 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc8C
Alex-ID
agm005503365
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.66
ų
Cell a
7.8805
Å
Cell b
7.8805
Å
Cell c
7.8805
Å
α angle
92.56
°
β angle
92.56
°
γ angle
155.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8C
Sc
8.00 · 88.9%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4289
eV/atom
Formation energy
0.2756
eV/atom
Corrected total energy
-57.3955
eV
Raw total energy
-57.3955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.0425
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

Sc2C Sc

Computed at

2023-03-19 12:29:14.055729

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: agm005503365).

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 agm005503365
data_agm005503365
_cell_length_a     7.88051
_cell_length_b     7.88051
_cell_length_c     7.88051
_cell_angle_alpha  92.56123
_cell_angle_beta   92.56123
_cell_angle_gamma  155.59200
_cell_volume       197.66471
_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 0.63030 0.36970 0.00000 1.00000
  Sc2 Sc 0.36970 0.63030 0.00000 1.00000
  Sc3 Sc 0.00000 0.66284 0.66284 1.00000
  Sc4 Sc 0.36970 0.36970 0.73940 1.00000
  Sc5 Sc 0.66284 0.00000 0.66284 1.00000
  Sc6 Sc 0.63030 0.63030 0.26060 1.00000
  Sc7 Sc 0.00000 0.33716 0.33716 1.00000
  Sc8 Sc 0.33716 0.00000 0.33716 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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