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K3BaCu2H9

Alexandria ALEX

Alex-ID: agm091471672 · Space group: P-3m1 (#164)

Basic Information

Formula
K3BaCu2H9
Alex-ID
agm091471672
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
215.04
ų
Cell a
5.5900
Å
Cell b
5.5900
Å
Cell c
7.9466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3BaCu2H9
K
3.00 · 20.0%
Ba
1.00 · 6.7%
Cu
2.00 · 13.3%
H
9.00 · 60.0%

Energy & Stability

Energy above hull
0.2162
eV/atom
Formation energy
-0.0680
eV/atom
Corrected total energy
-43.7264
eV
Raw total energy
-43.7264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

KBaCuH4 KH7 K2BaCuH5 KCuH2

Computed at

2025-05-27 10:09:45

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: agm091471672).

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 agm091471672
data_agm091471672
_cell_length_a     5.58995
_cell_length_b     5.58995
_cell_length_c     7.94663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       215.04494
_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 0.33333 0.66667 0.25279 1.00000
  K2 K 0.66667 0.33333 0.74721 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.33333 0.66667 0.85122 1.00000
  Cu2 Cu 0.66667 0.33333 0.14878 1.00000
  H1 H 0.18600 0.37200 0.73593 1.00000
  H2 H 0.81400 0.62800 0.26407 1.00000
  H3 H 0.62800 0.81400 0.73593 1.00000
  H4 H 0.37200 0.18600 0.26407 1.00000
  H5 H 0.18600 0.81400 0.73593 1.00000
  H6 H 0.81400 0.18600 0.26407 1.00000
  H7 H 0.00000 0.50000 0.00000 1.00000
  H8 H 0.50000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.00000 0.00000 1.00000
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