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K

Alexandria ALEX

Alex-ID: agm007766176 · Space group: R-3m (#166)

Basic Information

Formula
K
Alex-ID
agm007766176
Elements
1
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
1,455.38
ų
Cell a
11.4757
Å
Cell b
11.4757
Å
Cell c
11.4757
Å
α angle
80.51
°
β angle
80.51
°
γ angle
80.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K
K
19.00 · 100.0%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
0.0456
eV/atom
Corrected total energy
-20.0746
eV
Raw total energy
-20.0746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_916_spg166

Decomposition

K

Computed at

2024-05-04 09:58:42.288016

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: agm007766176).

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 agm007766176
data_agm007766176
_cell_length_a     11.47565
_cell_length_b     11.47565
_cell_length_c     11.47565
_cell_angle_alpha  80.51200
_cell_angle_beta   80.51200
_cell_angle_gamma  80.51200
_cell_volume       1455.37565
_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 0.35781 0.35781 0.84277 1.00000
  K2 K 0.35781 0.84277 0.35781 1.00000
  K3 K 0.09687 0.09687 0.09687 1.00000
  K4 K 0.90313 0.90313 0.90313 1.00000
  K5 K 0.00000 0.00000 0.50000 1.00000
  K6 K 0.50000 0.00000 0.00000 1.00000
  K7 K 0.00000 0.50000 0.00000 1.00000
  K8 K 0.30593 0.69407 0.00000 1.00000
  K9 K 0.00000 0.30593 0.69407 1.00000
  K10 K 0.69407 0.00000 0.30593 1.00000
  K11 K 0.69407 0.30593 0.00000 1.00000
  K12 K 0.00000 0.69407 0.30593 1.00000
  K13 K 0.30593 0.00000 0.69407 1.00000
  K14 K 0.64219 0.15723 0.64219 1.00000
  K15 K 0.64219 0.64219 0.15723 1.00000
  K16 K 0.15723 0.64219 0.64219 1.00000
  K17 K 0.84277 0.35781 0.35781 1.00000
  K18 K 0.68176 0.68176 0.68176 1.00000
  K19 K 0.31824 0.31824 0.31824 1.00000
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