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KSc3

Alexandria ALEX

Alex-ID: agm005497161 · Space group: P6_3/mmc (#194)

Basic Information

Formula
KSc3
Alex-ID
agm005497161
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
275.19
ų
Cell a
7.9011
Å
Cell b
7.9011
Å
Cell c
5.0901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSc3
K
2.00 · 25.0%
Sc
6.00 · 75.0%

Energy & Stability

Energy above hull
0.5919
eV/atom
Formation energy
0.5919
eV/atom
Corrected total energy
-35.4584
eV
Raw total energy
-35.4584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2644
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_1319_spg194

Decomposition

Sc K

Computed at

2023-03-19 00:19:53.952330

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: agm005497161).

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 agm005497161
data_agm005497161
_cell_length_a     7.90114
_cell_length_b     7.90114
_cell_length_c     5.09008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       275.19153
_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 0.33333 0.66667 0.25000 1.00000
  K2 K 0.66667 0.33333 0.75000 1.00000
  Sc1 Sc 0.86778 0.73556 0.25000 1.00000
  Sc2 Sc 0.26444 0.13222 0.25000 1.00000
  Sc3 Sc 0.86778 0.13222 0.25000 1.00000
  Sc4 Sc 0.13222 0.26444 0.75000 1.00000
  Sc5 Sc 0.73556 0.86778 0.75000 1.00000
  Sc6 Sc 0.13222 0.86778 0.75000 1.00000
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