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K

Alexandria ALEX

Alex-ID: agm011944262 · Space group: C2/c (#15)

Basic Information

Formula
K
Alex-ID
agm011944262
Elements
1
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
862.87
ų
Cell a
4.6337
Å
Cell b
8.0754
Å
Cell c
23.5299
Å
α angle
80.15
°
β angle
84.17
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K
K
12.00 · 100.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
0.0035
eV/atom
Corrected total energy
-13.1845
eV
Raw total energy
-13.1845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
7.1040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_163_spg194

Decomposition

K

Computed at

2025-01-14 20:24:07

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: agm011944262).

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 agm011944262
data_agm011944262
_cell_length_a     4.63373
_cell_length_b     8.07545
_cell_length_c     23.52986
_cell_angle_alpha  80.14566
_cell_angle_beta   84.16687
_cell_angle_gamma  89.94113
_cell_volume       862.87232
_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 0.74933 0.74997 0.50000 1.00000
  K2 K 0.25067 0.25003 0.50000 1.00000
  K3 K 0.90504 0.58280 0.16664 1.00000
  K4 K 0.00000 0.00000 0.00000 1.00000
  K5 K 0.09496 0.41720 0.83336 1.00000
  K6 K 0.59446 0.91723 0.83327 1.00000
  K7 K 0.40554 0.08277 0.16673 1.00000
  K8 K 0.31438 0.67082 0.33329 1.00000
  K9 K 0.68562 0.32918 0.66671 1.00000
  K10 K 0.50000 0.50000 0.00000 1.00000
  K11 K 0.81512 0.17087 0.33334 1.00000
  K12 K 0.18488 0.82913 0.66666 1.00000
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