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ScC

Alexandria ALEX

Alex-ID: agm004448972 · Space group: I-43m (#217)

Basic Information

Formula
ScC
Alex-ID
agm004448972
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
324.04
ų
Cell a
6.8686
Å
Cell b
6.8686
Å
Cell c
6.8686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScC
Sc
8.00 · 50.0%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
1.0184
eV/atom
Formation energy
0.5580
eV/atom
Corrected total energy
-115.5153
eV
Raw total energy
-115.5153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9851
Total magnetisation
3.7780
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

ScC

Computed at

2022-05-29 16:51:36.055749

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: agm004448972).

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 agm004448972
data_agm004448972
_cell_length_a     6.86857
_cell_length_b     6.86857
_cell_length_c     6.86857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.04055
_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 0.33022 0.33022 0.33022 1.00000
  Sc2 Sc 0.33022 0.66978 0.66978 1.00000
  Sc3 Sc 0.66978 0.33022 0.66978 1.00000
  Sc4 Sc 0.66978 0.66978 0.33022 1.00000
  Sc5 Sc 0.83022 0.83022 0.83022 1.00000
  Sc6 Sc 0.83022 0.16978 0.16978 1.00000
  Sc7 Sc 0.16978 0.83022 0.16978 1.00000
  Sc8 Sc 0.16978 0.16978 0.83022 1.00000
  C1 C 0.15109 0.15109 0.15109 1.00000
  C2 C 0.15109 0.84891 0.84891 1.00000
  C3 C 0.84891 0.15109 0.84891 1.00000
  C4 C 0.84891 0.84891 0.15109 1.00000
  C5 C 0.65109 0.65109 0.65109 1.00000
  C6 C 0.65109 0.34891 0.34891 1.00000
  C7 C 0.34891 0.65109 0.34891 1.00000
  C8 C 0.34891 0.34891 0.65109 1.00000
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