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Sc2Cl

Alexandria ALEX

Alex-ID: agm005481106 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Cl
Alex-ID
agm005481106
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.92
ų
Cell a
6.4195
Å
Cell b
6.4195
Å
Cell c
7.3499
Å
α angle
63.76
°
β angle
63.76
°
γ angle
30.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Cl
Sc
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1904
eV/atom
Formation energy
-0.9798
eV/atom
Corrected total energy
-33.7127
eV
Raw total energy
-33.7127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1439
eV
DOS at Fermi level
4.5221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2533_spg12

Decomposition

Sc2Cl3 Sc

Computed at

2023-03-20 14:07:39.397797

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: agm005481106).

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 agm005481106
data_agm005481106
_cell_length_a     6.41950
_cell_length_b     6.41950
_cell_length_c     7.34988
_cell_angle_alpha  63.75829
_cell_angle_beta   63.75829
_cell_angle_gamma  30.06920
_cell_volume       134.92144
_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 0.48527 0.48527 0.81626 1.00000
  Sc2 Sc 0.78350 0.78350 0.16881 1.00000
  Sc3 Sc 0.51473 0.51473 0.18374 1.00000
  Sc4 Sc 0.21650 0.21650 0.83119 1.00000
  Cl1 Cl 0.13048 0.13048 0.52367 1.00000
  Cl2 Cl 0.86952 0.86952 0.47633 1.00000
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