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K3Sc5Cl16

Alexandria ALEX

Alex-ID: agm008508945 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
K3Sc5Cl16
Alex-ID
agm008508945
Elements
3
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
764.71
ų
Cell a
8.8997
Å
Cell b
8.8997
Å
Cell c
12.8126
Å
α angle
79.12
°
β angle
79.12
°
γ angle
50.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sc5Cl16
K
3.00 · 12.5%
Sc
5.00 · 20.8%
Cl
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-2.3926
eV/atom
Corrected total energy
-112.4483
eV
Raw total energy
-112.4483
eV

Electronic Structure

Indirect band gap
0.0863
eV
Direct band gap
0.2065
eV
DOS at Fermi level
5.7744
Total magnetisation
2.1037
μB

Additional Information

Prototype ID

A3B5C16_9_spg8

Decomposition

KSc2Cl6 K3ScCl6 ScCl3

Computed at

2024-05-11 03:17:49.913083

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: agm008508945).

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 agm008508945
data_agm008508945
_cell_length_a     8.89970
_cell_length_b     8.89970
_cell_length_c     12.81258
_cell_angle_alpha  79.12372
_cell_angle_beta   79.12372
_cell_angle_gamma  50.39739
_cell_volume       764.71016
_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
  K1 K 0.79489 0.79489 0.78948 1.00000
  K2 K 0.20074 0.70727 0.32058 1.00000
  K3 K 0.70727 0.20074 0.32058 1.00000
  Sc1 Sc 0.28646 0.81706 0.77348 1.00000
  Sc2 Sc 0.66825 0.66825 0.51942 1.00000
  Sc3 Sc 0.81706 0.28646 0.77348 1.00000
  Sc4 Sc 0.20906 0.20906 0.28207 1.00000
  Sc5 Sc 0.37406 0.37406 0.05037 1.00000
  Cl1 Cl 0.38842 0.86205 0.40371 1.00000
  Cl2 Cl 0.51616 0.51616 0.64675 1.00000
  Cl3 Cl 0.59854 0.59854 0.87434 1.00000
  Cl4 Cl 0.99118 0.99118 0.66791 1.00000
  Cl5 Cl 0.08705 0.08705 0.19296 1.00000
  Cl6 Cl 0.86205 0.38842 0.40371 1.00000
  Cl7 Cl 0.45196 0.93921 0.64905 1.00000
  Cl8 Cl 0.93921 0.45196 0.64905 1.00000
  Cl9 Cl 0.10295 0.10295 0.88298 1.00000
  Cl10 Cl 0.81975 0.81975 0.44573 1.00000
  Cl11 Cl 0.05275 0.52040 0.15642 1.00000
  Cl12 Cl 0.52040 0.05275 0.15642 1.00000
  Cl13 Cl 0.30997 0.30997 0.40105 1.00000
  Cl14 Cl 0.17498 0.63353 0.89656 1.00000
  Cl15 Cl 0.49346 0.49346 0.13181 1.00000
  Cl16 Cl 0.63353 0.17498 0.89656 1.00000
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