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K

Alexandria ALEX

Alex-ID: agm061747481 · Space group: C2/m (#12)

Basic Information

Formula
K
Alex-ID
agm061747481
Elements
1
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
895.53
ų
Cell a
8.5251
Å
Cell b
8.5251
Å
Cell c
15.8728
Å
α angle
79.89
°
β angle
100.11
°
γ angle
127.67
°

Composition

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

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
0.0530
eV/atom
Corrected total energy
-12.5897
eV
Raw total energy
-12.5897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
9.4856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_1029_spg166

Decomposition

K

Computed at

2025-01-14 19:09:56

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: agm061747481).

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 agm061747481
data_agm061747481
_cell_length_a     8.52507
_cell_length_b     8.52507
_cell_length_c     15.87277
_cell_angle_alpha  79.89476
_cell_angle_beta   100.10524
_cell_angle_gamma  127.66674
_cell_volume       895.53263
_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 0.73354 0.26646 0.39140 1.00000
  K2 K 0.26646 0.73354 0.60860 1.00000
  K3 K 0.60230 0.39770 0.11609 1.00000
  K4 K 0.39770 0.60230 0.88391 1.00000
  K5 K 0.85782 0.14218 0.02978 1.00000
  K6 K 0.50000 0.50000 0.50000 1.00000
  K7 K 0.14218 0.85782 0.97022 1.00000
  K8 K 0.93522 0.06478 0.73703 1.00000
  K9 K 0.06478 0.93522 0.26297 1.00000
  K10 K 0.35092 0.64908 0.22975 1.00000
  K11 K 0.64908 0.35092 0.77025 1.00000
  K12 K 0.00000 0.00000 0.50000 1.00000
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