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Sc3Cl8

Alexandria ALEX

Alex-ID: agm007794499 · Space group: R-3m (#166)

Basic Information

Formula
Sc3Cl8
Alex-ID
agm007794499
Elements
2
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
309.26
ų
Cell a
7.7814
Å
Cell b
7.7814
Å
Cell c
7.7814
Å
α angle
56.89
°
β angle
56.89
°
γ angle
56.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Cl8
Sc
3.00 · 27.3%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-2.4724
eV/atom
Corrected total energy
-56.2221
eV
Raw total energy
-56.2221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9267
Total magnetisation
1.0431
μB

Additional Information

Prototype ID

A3B8_277_spg12

Decomposition

Sc2Cl3 ScCl3

Computed at

2025-03-11 03:15:32

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: agm007794499).

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 agm007794499
data_agm007794499
_cell_length_a     7.78143
_cell_length_b     7.78143
_cell_length_c     7.78143
_cell_angle_alpha  56.88982
_cell_angle_beta   56.88982
_cell_angle_gamma  56.88982
_cell_volume       309.26234
_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 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.27781 0.75421 0.75421 1.00000
  Cl2 Cl 0.25681 0.25681 0.25681 1.00000
  Cl3 Cl 0.75421 0.75421 0.27781 1.00000
  Cl4 Cl 0.24579 0.72219 0.24579 1.00000
  Cl5 Cl 0.75421 0.27781 0.75421 1.00000
  Cl6 Cl 0.24579 0.24579 0.72219 1.00000
  Cl7 Cl 0.74319 0.74319 0.74319 1.00000
  Cl8 Cl 0.72219 0.24579 0.24579 1.00000
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