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ScICl2

Alexandria ALEX

Alex-ID: agm005723058 · Space group: Cc (#9)

Basic Information

Formula
ScICl2
Alex-ID
agm005723058
Elements
3
Sites
8
Space group
Cc (#9)
Crystal system
monoclinic
Volume
258.71
ų
Cell a
6.7977
Å
Cell b
6.7977
Å
Cell c
7.2720
Å
α angle
109.75
°
β angle
109.75
°
γ angle
108.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScICl2
Sc
2.00 · 25.0%
I
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-2.0615
eV/atom
Corrected total energy
-37.2711
eV
Raw total energy
-37.2711
eV

Electronic Structure

Indirect band gap
2.4107
eV
Direct band gap
2.4130
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_405_spg9

Decomposition

ScI3 ScCl3

Computed at

2023-07-11 21:39:57.737567

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: agm005723058).

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 agm005723058
data_agm005723058
_cell_length_a     6.79770
_cell_length_b     6.79770
_cell_length_c     7.27204
_cell_angle_alpha  109.75481
_cell_angle_beta   109.75480
_cell_angle_gamma  108.88869
_cell_volume       258.71189
_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 0.11905 0.43463 0.41945 1.00000
  Sc2 Sc 0.43463 0.11905 0.91945 1.00000
  I1 I 0.56639 0.86331 0.61867 1.00000
  I2 I 0.86331 0.56639 0.11867 1.00000
  Cl1 Cl 0.24063 0.23998 0.64783 1.00000
  Cl2 Cl 0.69944 0.08427 0.22779 1.00000
  Cl3 Cl 0.23998 0.24063 0.14783 1.00000
  Cl4 Cl 0.08427 0.69944 0.72779 1.00000
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