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KSc5

Alexandria ALEX

Alex-ID: agm005448319 · Space group: Cmmm (#65)

Basic Information

Formula
KSc5
Alex-ID
agm005448319
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.76
ų
Cell a
7.4445
Å
Cell b
7.4445
Å
Cell c
4.8397
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.56
°

Composition

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

Energy & Stability

Energy above hull
0.4411
eV/atom
Formation energy
0.4411
eV/atom
Corrected total energy
-30.1136
eV
Raw total energy
-30.1136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.6650
Total magnetisation
0.3133
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

Sc K

Computed at

2023-03-21 08:37:07.536045

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: agm005448319).

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 agm005448319
data_agm005448319
_cell_length_a     7.44454
_cell_length_b     7.44454
_cell_length_c     4.83974
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.55842
_cell_volume       166.75923
_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 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.31821 0.68179 0.50000 1.00000
  Sc2 Sc 0.17653 0.82347 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.82347 0.17653 0.00000 1.00000
  Sc5 Sc 0.68179 0.31821 0.50000 1.00000
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