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K(Ba2H)2

Alexandria ALEX

Alex-ID: agm096367160 · Space group: Cm (#8)

Basic Information

Formula
K(Ba2H)2
Alex-ID
agm096367160
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
308.60
ų
Cell a
4.7263
Å
Cell b
8.3815
Å
Cell c
12.3606
Å
α angle
42.99
°
β angle
112.44
°
γ angle
106.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Ba2H)2
K
1.00 · 14.3%
Ba
4.00 · 57.1%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.1758
eV/atom
Corrected total energy
-16.5029
eV
Raw total energy
-16.5029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_670_spg1

Decomposition

BaH2 K Ba

Computed at

2025-04-10 20:14:22

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: agm096367160).

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 agm096367160
data_agm096367160
_cell_length_a     4.72633
_cell_length_b     8.38155
_cell_length_c     12.36062
_cell_angle_alpha  42.99236
_cell_angle_beta   112.44481
_cell_angle_gamma  106.36635
_cell_volume       308.59919
_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 0.62711 0.78414 0.98487 1.00000
  Ba1 Ba 0.43278 0.60814 0.37868 1.00000
  Ba2 Ba 0.83127 0.02337 0.56980 1.00000
  Ba3 Ba 0.00856 0.20150 0.15772 1.00000
  Ba4 Ba 0.21684 0.39531 0.76931 1.00000
  H1 H 0.40417 0.08794 0.11018 1.00000
  H2 H 0.97927 0.39959 0.52944 1.00000
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