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ScC

Alexandria ALEX

Alex-ID: agm005444769 · Space group: Cm (#8)

Basic Information

Formula
ScC
Alex-ID
agm005444769
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
75.24
ų
Cell a
4.5259
Å
Cell b
4.5259
Å
Cell c
6.2077
Å
α angle
64.85
°
β angle
64.85
°
γ angle
41.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScC
Sc
3.00 · 50.0%
C
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1971
eV/atom
Formation energy
-0.2633
eV/atom
Corrected total energy
-48.2460
eV
Raw total energy
-48.2460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6763
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_1664_spg8

Decomposition

ScC

Computed at

2023-03-19 07:55:18.492595

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: agm005444769).

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 agm005444769
data_agm005444769
_cell_length_a     4.52592
_cell_length_b     4.52592
_cell_length_c     6.20766
_cell_angle_alpha  64.84911
_cell_angle_beta   64.84911
_cell_angle_gamma  41.63626
_cell_volume       75.24499
_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 0.63188 0.63188 0.67306 1.00000
  Sc2 Sc 0.98276 0.98276 0.36974 1.00000
  Sc3 Sc 0.81879 0.81879 0.05527 1.00000
  C1 C 0.15086 0.15086 0.94087 1.00000
  C2 C 0.25102 0.25102 0.36198 1.00000
  C3 C 0.33135 0.33135 0.76574 1.00000
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