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KSc5

Alexandria ALEX

Alex-ID: agm005442165 · Space group: Cm (#8)

Basic Information

Formula
KSc5
Alex-ID
agm005442165
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
166.86
ų
Cell a
6.4696
Å
Cell b
6.4696
Å
Cell c
8.2575
Å
α angle
75.18
°
β angle
75.18
°
γ angle
30.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSc5
K
1.00 · 16.7%
Sc
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3448
eV/atom
Formation energy
0.3448
eV/atom
Corrected total energy
-30.6909
eV
Raw total energy
-30.6909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
10.4923
Total magnetisation
0.8973
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

Sc K

Computed at

2023-03-21 08:40:15.283692

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: agm005442165).

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 agm005442165
data_agm005442165
_cell_length_a     6.46962
_cell_length_b     6.46962
_cell_length_c     8.25751
_cell_angle_alpha  75.18432
_cell_angle_beta   75.18432
_cell_angle_gamma  30.04152
_cell_volume       166.85552
_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 0.99556 0.99556 0.00883 1.00000
  Sc1 Sc 0.32755 0.32755 0.35699 1.00000
  Sc2 Sc 0.67315 0.67315 0.64889 1.00000
  Sc3 Sc 0.62584 0.62584 0.30215 1.00000
  Sc4 Sc 0.93873 0.93873 0.59630 1.00000
  Sc5 Sc 0.27250 0.27250 0.92017 1.00000
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