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K

Alexandria ALEX

Alex-ID: agm010242012 · Space group: P2/m (#10)

Basic Information

Formula
K
Alex-ID
agm010242012
Elements
1
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
952.35
ų
Cell a
7.6087
Å
Cell b
8.0594
Å
Cell c
15.5821
Å
α angle
94.29
°
β angle
91.02
°
γ angle
88.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K
K
13.00 · 100.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
0.0255
eV/atom
Corrected total energy
-13.9967
eV
Raw total energy
-13.9967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_1080_spg10

Decomposition

K

Computed at

2025-01-14 19:40:21

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: agm010242012).

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 agm010242012
data_agm010242012
_cell_length_a     7.60868
_cell_length_b     8.05944
_cell_length_c     15.58213
_cell_angle_alpha  94.29205
_cell_angle_beta   91.01584
_cell_angle_gamma  88.38628
_cell_volume       952.34907
_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 0.00000 0.00000 1.00000
  K2 K 0.99814 0.26409 0.08263 1.00000
  K3 K 0.00186 0.73591 0.91737 1.00000
  K4 K 0.99808 0.26811 0.41411 1.00000
  K5 K 0.00192 0.73189 0.58589 1.00000
  K6 K 0.99606 0.78047 0.24790 1.00000
  K7 K 0.00394 0.21953 0.75210 1.00000
  K8 K 0.50385 0.85192 0.72400 1.00000
  K9 K 0.50376 0.42356 0.86360 1.00000
  K10 K 0.49624 0.57644 0.13640 1.00000
  K11 K 0.49615 0.14808 0.27600 1.00000
  K12 K 0.49845 0.71703 0.42424 1.00000
  K13 K 0.50155 0.28297 0.57576 1.00000
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