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K

Alexandria ALEX

Alex-ID: agm014720641 · Space group: Fmmm (#69)

Basic Information

Formula
K
Alex-ID
agm014720641
Elements
1
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
742.06
ų
Cell a
12.1753
Å
Cell b
12.1753
Å
Cell c
8.8237
Å
α angle
80.87
°
β angle
99.13
°
γ angle
39.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K
K
10.00 · 100.0%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
0.0418
eV/atom
Corrected total energy
-10.6043
eV
Raw total energy
-10.6043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
7.2957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_1070_spg12

Decomposition

K

Computed at

2025-01-14 18:43:59

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: agm014720641).

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 agm014720641
data_agm014720641
_cell_length_a     12.17531
_cell_length_b     12.17531
_cell_length_c     8.82372
_cell_angle_alpha  80.86715
_cell_angle_beta   99.13285
_cell_angle_gamma  39.86805
_cell_volume       742.05787
_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 0.78124 0.55865 0.32134 1.00000
  K2 K 0.44135 0.21876 0.32134 1.00000
  K3 K 0.46003 0.87995 0.67785 1.00000
  K4 K 0.12005 0.53997 0.67785 1.00000
  K5 K 0.11922 0.21793 0.99955 1.00000
  K6 K 0.17842 0.82158 0.45531 1.00000
  K7 K 0.72367 0.27633 0.54557 1.00000
  K8 K 0.78207 0.88078 0.99955 1.00000
  K9 K 0.68310 0.31690 0.00082 1.00000
  K10 K 0.21890 0.78110 0.00011 1.00000
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