Navigation

HEAS Data Platform · Materials Science Database

Sc6C3Cl2

Alexandria ALEX

Alex-ID: agm005605215 · Space group: C2/m (#12)

Basic Information

Formula
Sc6C3Cl2
Alex-ID
agm005605215
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.27
ų
Cell a
5.9037
Å
Cell b
5.9018
Å
Cell c
6.3542
Å
α angle
81.08
°
β angle
71.94
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6C3Cl2
Sc
6.00 · 54.5%
C
3.00 · 27.3%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.0705
eV/atom
Corrected total energy
-79.9446
eV
Raw total energy
-79.9446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
4.0040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Sc2CCl Sc2C

Computed at

2023-06-12 09:08:27.179379

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: agm005605215).

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 agm005605215
data_agm005605215
_cell_length_a     5.90371
_cell_length_b     5.90175
_cell_length_c     6.35423
_cell_angle_alpha  81.08131
_cell_angle_beta   71.94302
_cell_angle_gamma  59.98903
_cell_volume       182.27089
_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 0.39832 0.67280 0.80522 1.00000
  Sc2 Sc 0.72547 0.00000 0.80512 1.00000
  Sc3 Sc 0.07112 0.32720 0.80522 1.00000
  Sc4 Sc 0.27453 0.00000 0.19488 1.00000
  Sc5 Sc 0.60168 0.32720 0.19478 1.00000
  Sc6 Sc 0.92888 0.67280 0.19478 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33132 0.33736 0.00000 1.00000
  C3 C 0.66868 0.66264 0.00000 1.00000
  Cl1 Cl 0.16649 0.66701 0.50000 1.00000
  Cl2 Cl 0.83351 0.33299 0.50000 1.00000
Get direct link