Navigation

HEAS Data Platform · Materials Science Database

K15H

Alexandria ALEX

Alex-ID: agm006567360 · Space group: I4/m (#87)

Basic Information

Formula
K15H
Alex-ID
agm006567360
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
1,035.74
ų
Cell a
12.1360
Å
Cell b
12.1360
Å
Cell c
12.1360
Å
α angle
129.57
°
β angle
129.57
°
γ angle
74.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K15H
K
15.00 · 93.8%
H
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.0021
eV/atom
Corrected total energy
-19.8054
eV
Raw total energy
-19.8054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB15_11_spg87

Decomposition

KH K

Computed at

2024-03-01 16:52:48.698050

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: agm006567360).

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 agm006567360
data_agm006567360
_cell_length_a     12.13605
_cell_length_b     12.13605
_cell_length_c     12.13605
_cell_angle_alpha  129.56726
_cell_angle_beta   129.56726
_cell_angle_gamma  74.09953
_cell_volume       1035.74299
_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 0.91087 0.27975 0.19063 1.00000
  K2 K 0.08913 0.72025 0.80937 1.00000
  K3 K 0.27975 0.08913 0.36888 1.00000
  K4 K 0.72025 0.91087 0.63112 1.00000
  K5 K 0.15247 0.15247 0.00000 1.00000
  K6 K 0.84753 0.84753 0.00000 1.00000
  K7 K 0.42396 0.03585 0.79504 1.00000
  K8 K 0.24081 0.62892 0.20496 1.00000
  K9 K 0.03585 0.24081 0.61189 1.00000
  K10 K 0.62892 0.42396 0.38811 1.00000
  K11 K 0.57604 0.96415 0.20496 1.00000
  K12 K 0.75919 0.37108 0.79504 1.00000
  K13 K 0.96415 0.75919 0.38811 1.00000
  K14 K 0.37108 0.57604 0.61189 1.00000
  K15 K 0.50000 0.50000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
Get direct link