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Sc5C

Alexandria ALEX

Alex-ID: agm005430087 · Space group: Amm2 (#38)

Basic Information

Formula
Sc5C
Alex-ID
agm005430087
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
129.28
ų
Cell a
8.2330
Å
Cell b
8.2330
Å
Cell c
4.1638
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5C
Sc
5.00 · 83.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5816
eV/atom
Formation energy
0.3517
eV/atom
Corrected total energy
-38.7713
eV
Raw total energy
-38.7713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5461
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB5_421_spg38

Decomposition

Sc2C Sc

Computed at

2023-03-19 08:06:35.924473

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: agm005430087).

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 agm005430087
data_agm005430087
_cell_length_a     8.23303
_cell_length_b     8.23303
_cell_length_c     4.16377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.73736
_cell_volume       129.28206
_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 0.30430 0.69570 0.00000 1.00000
  Sc2 Sc 0.62212 0.37788 0.00000 1.00000
  Sc3 Sc 0.46751 0.53249 0.50000 1.00000
  Sc4 Sc 0.77917 0.22083 0.50000 1.00000
  Sc5 Sc 0.11342 0.88658 0.50000 1.00000
  C1 C 0.04681 0.95319 0.00000 1.00000
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