Navigation

HEAS Data Platform · Materials Science Database

ScCl2

Alexandria ALEX

Alex-ID: agm005481107 · Space group: Cmcm (#63)

Basic Information

Formula
ScCl2
Alex-ID
agm005481107
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
187.15
ų
Cell a
7.3346
Å
Cell b
7.3346
Å
Cell c
7.2448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCl2
Sc
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2161
eV/atom
Formation energy
-2.0936
eV/atom
Corrected total energy
-30.2402
eV
Raw total energy
-30.2402
eV

Electronic Structure

Indirect band gap
0.3865
eV
Direct band gap
0.6593
eV
DOS at Fermi level
0.5334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2531_spg63

Decomposition

Sc2Cl3 ScCl3

Computed at

2023-03-19 08:58:45.082555

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: agm005481107).

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 agm005481107
data_agm005481107
_cell_length_a     7.33455
_cell_length_b     7.33455
_cell_length_c     7.24476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.30254
_cell_volume       187.14555
_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 0.00995 0.99005 0.75000 1.00000
  Sc2 Sc 0.99005 0.00995 0.25000 1.00000
  Cl1 Cl 0.63028 0.36972 0.75000 1.00000
  Cl2 Cl 0.39022 0.60978 0.75000 1.00000
  Cl3 Cl 0.36972 0.63028 0.25000 1.00000
  Cl4 Cl 0.60978 0.39022 0.25000 1.00000
Get direct link