Navigation

HEAS Data Platform · Materials Science Database

K

Alexandria ALEX

Alex-ID: agm024481493 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
K
Alex-ID
agm024481493
Elements
1
Sites
30
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
2,230.92
ų
Cell a
14.5963
Å
Cell b
14.6863
Å
Cell c
14.7080
Å
α angle
59.61
°
β angle
60.19
°
γ angle
60.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K
K
30.00 · 100.0%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
0.0309
eV/atom
Corrected total energy
-32.1378
eV
Raw total energy
-32.1378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
25.6792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_1115_spg139

Decomposition

K

Computed at

2025-01-14 20:20:35

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: agm024481493).

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 agm024481493
data_agm024481493
_cell_length_a     14.59634
_cell_length_b     14.68626
_cell_length_c     14.70804
_cell_angle_alpha  59.61190
_cell_angle_beta   60.18970
_cell_angle_gamma  60.29721
_cell_volume       2230.91868
_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 0.50000 0.50000 1.00000
  K2 K 0.87106 0.87059 0.87060 1.00000
  K3 K 0.12894 0.12941 0.12940 1.00000
  K4 K 0.38697 0.87072 0.87106 1.00000
  K5 K 0.87077 0.38665 0.87176 1.00000
  K6 K 0.61303 0.12928 0.12894 1.00000
  K7 K 0.12923 0.61335 0.12824 1.00000
  K8 K 0.87137 0.87202 0.38558 1.00000
  K9 K 0.12863 0.12798 0.61442 1.00000
  K10 K 0.00000 0.00000 0.50000 1.00000
  K11 K 0.50000 0.50000 0.00000 1.00000
  K12 K 0.00000 0.50000 0.00000 1.00000
  K13 K 0.50000 0.00000 0.50000 1.00000
  K14 K 0.50000 0.00000 0.00000 1.00000
  K15 K 0.00000 0.50000 0.50000 1.00000
  K16 K 0.63209 0.63241 0.63228 1.00000
  K17 K 0.36791 0.36759 0.36772 1.00000
  K18 K 0.10409 0.63211 0.63192 1.00000
  K19 K 0.63188 0.10467 0.63148 1.00000
  K20 K 0.89591 0.36789 0.36808 1.00000
  K21 K 0.36812 0.89533 0.36852 1.00000
  K22 K 0.63148 0.63126 0.10563 1.00000
  K23 K 0.36852 0.36874 0.89437 1.00000
  K24 K 0.00000 0.00000 0.00000 1.00000
  K25 K 0.74785 0.74769 0.25231 1.00000
  K26 K 0.25215 0.25231 0.74769 1.00000
  K27 K 0.74775 0.25239 0.74761 1.00000
  K28 K 0.25225 0.74761 0.25239 1.00000
  K29 K 0.25245 0.74757 0.74758 1.00000
  K30 K 0.74755 0.25243 0.25242 1.00000
Get direct link