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Sc5Cl3

Alexandria ALEX

Alex-ID: agm005520232 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Sc5Cl3
Alex-ID
agm005520232
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
314.91
ų
Cell a
7.9553
Å
Cell b
7.9553
Å
Cell c
5.7457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Cl3
Sc
10.00 · 62.5%
Cl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.7204
eV/atom
Formation energy
-0.5961
eV/atom
Corrected total energy
-80.3763
eV
Raw total energy
-80.3763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
25.6725
Total magnetisation
-0.0164
μB

Additional Information

Prototype ID

A3B5_120_spg193

Decomposition

Sc2Cl3 Sc

Computed at

2023-07-16 10:57:12

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: agm005520232).

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 agm005520232
data_agm005520232
_cell_length_a     7.95526
_cell_length_b     7.95526
_cell_length_c     5.74568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       314.90611
_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 0.33333 0.66667 0.00000 1.00000
  Sc2 Sc 0.66667 0.33333 0.50000 1.00000
  Sc3 Sc 0.66667 0.33333 0.00000 1.00000
  Sc4 Sc 0.33333 0.66667 0.50000 1.00000
  Sc5 Sc 0.23675 0.00000 0.25000 1.00000
  Sc6 Sc 0.76325 0.00000 0.75000 1.00000
  Sc7 Sc 0.00000 0.23675 0.25000 1.00000
  Sc8 Sc 0.76325 0.76325 0.25000 1.00000
  Sc9 Sc 0.23675 0.23675 0.75000 1.00000
  Sc10 Sc 0.00000 0.76325 0.75000 1.00000
  Cl1 Cl 0.58479 0.00000 0.25000 1.00000
  Cl2 Cl 0.41521 0.00000 0.75000 1.00000
  Cl3 Cl 0.00000 0.58479 0.25000 1.00000
  Cl4 Cl 0.41521 0.41521 0.25000 1.00000
  Cl5 Cl 0.58479 0.58479 0.75000 1.00000
  Cl6 Cl 0.00000 0.41521 0.75000 1.00000
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