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Ce2ScCl6

Alexandria ALEX

Alex-ID: agm003504580 · Space group: C2/m (#12)

Basic Information

Formula
Ce2ScCl6
Alex-ID
agm003504580
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.94
ų
Cell a
3.8843
Å
Cell b
7.1417
Å
Cell c
10.3784
Å
α angle
78.72
°
β angle
79.21
°
γ angle
74.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ScCl6
Ce
2.00 · 22.2%
Sc
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-2.3160
eV/atom
Corrected total energy
-46.5664
eV
Raw total energy
-46.5664
eV

Electronic Structure

Indirect band gap
0.0074
eV
Direct band gap
0.0710
eV
DOS at Fermi level
13.4064
Total magnetisation
3.7361
μB

Additional Information

Prototype ID

AB2C6_101_spg12

Decomposition

Sc2Cl3 Ce2Cl5 Sc

Computed at

2022-02-24 01:21:24.310498

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: agm003504580).

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 agm003504580
data_agm003504580
_cell_length_a     3.88425
_cell_length_b     7.14173
_cell_length_c     10.37840
_cell_angle_alpha  78.71518
_cell_angle_beta   79.21457
_cell_angle_gamma  74.22023
_cell_volume       268.94402
_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
  Ce1 Ce 0.31819 0.07068 0.29294 1.00000
  Ce2 Ce 0.68181 0.92932 0.70706 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.79108 0.29700 0.12084 1.00000
  Cl2 Cl 0.20892 0.70300 0.87916 1.00000
  Cl3 Cl 0.34238 0.77897 0.53626 1.00000
  Cl4 Cl 0.99136 0.78888 0.22841 1.00000
  Cl5 Cl 0.00864 0.21112 0.77159 1.00000
  Cl6 Cl 0.65762 0.22103 0.46374 1.00000
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