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K8Sr4H

Alexandria ALEX

Alex-ID: agm097962906 · Space group: P6/mmm (#191)

Basic Information

Formula
K8Sr4H
Alex-ID
agm097962906
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
789.17
ų
Cell a
14.2582
Å
Cell b
14.2582
Å
Cell c
4.4709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Sr4H
K
8.00 · 61.5%
Sr
4.00 · 30.8%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1576
eV/atom
Formation energy
0.0844
eV/atom
Corrected total energy
-17.7179
eV
Raw total energy
-17.7179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

SrH2 K Sr

Computed at

2025-06-16 02:06:13

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: agm097962906).

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 agm097962906
data_agm097962906
_cell_length_a     14.25818
_cell_length_b     14.25818
_cell_length_c     4.47091
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.74334
_cell_volume       789.17233
_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 0.33385 0.66615 0.00000 1.00000
  K2 K 0.83332 0.66664 0.00000 1.00000
  K3 K 0.83314 0.16686 0.00000 1.00000
  K4 K 0.33336 0.16668 0.00000 1.00000
  K5 K 0.66664 0.83332 0.00000 1.00000
  K6 K 0.16686 0.83314 0.00000 1.00000
  K7 K 0.16668 0.33336 0.00000 1.00000
  K8 K 0.66615 0.33385 0.00000 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Sr4 Sr 0.50000 0.00000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
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