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ScCl

Alexandria ALEX

Alex-ID: agm005476013 · Space group: Cm (#8)

Basic Information

Formula
ScCl
Alex-ID
agm005476013
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
126.58
ų
Cell a
6.5990
Å
Cell b
6.5990
Å
Cell c
6.7191
Å
α angle
61.84
°
β angle
61.84
°
γ angle
29.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCl
Sc
3.00 · 50.0%
Cl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2643
eV/atom
Formation energy
-1.4910
eV/atom
Corrected total energy
-31.7023
eV
Raw total energy
-31.7023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
4.1866
Total magnetisation
1.5851
μB

Additional Information

Prototype ID

AB_1496_spg8

Decomposition

Sc2Cl3 Sc

Computed at

2023-03-20 14:09:09.792864

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: agm005476013).

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 agm005476013
data_agm005476013
_cell_length_a     6.59901
_cell_length_b     6.59901
_cell_length_c     6.71908
_cell_angle_alpha  61.83521
_cell_angle_beta   61.83521
_cell_angle_gamma  29.71955
_cell_volume       126.58332
_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 0.00889 0.00889 0.08696 1.00000
  Sc2 Sc 0.07870 0.07870 0.45186 1.00000
  Sc3 Sc 0.74364 0.74364 0.99809 1.00000
  Cl1 Cl 0.62671 0.62671 0.74735 1.00000
  Cl2 Cl 0.32222 0.32222 0.21694 1.00000
  Cl3 Cl 0.38649 0.38649 0.66546 1.00000
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