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K2BeZnH6

Alexandria ALEX

Alex-ID: agm099313563 · Space group: P1 (#1)

Basic Information

Formula
K2BeZnH6
Alex-ID
agm099313563
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
155.35
ų
Cell a
5.8885
Å
Cell b
5.9138
Å
Cell c
7.3765
Å
α angle
74.46
°
β angle
120.37
°
γ angle
134.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BeZnH6
K
2.00 · 20.0%
Be
1.00 · 10.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.2720
eV/atom
Corrected total energy
-29.3674
eV
Raw total energy
-29.3674
eV

Electronic Structure

Indirect band gap
4.6177
eV
Direct band gap
4.8398
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_18_spg146

Decomposition

K2ZnH4 KBeH3 ZnH2

Computed at

2025-05-27 01:17:24

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: agm099313563).

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 agm099313563
data_agm099313563
_cell_length_a     5.88851
_cell_length_b     5.91380
_cell_length_c     7.37652
_cell_angle_alpha  74.46291
_cell_angle_beta   120.37481
_cell_angle_gamma  134.88458
_cell_volume       155.34963
_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 0.59916 0.37521 0.78832 1.00000
  K2 K 0.57526 0.87085 0.32258 1.00000
  Be1 Be 0.92481 0.59295 0.43879 1.00000
  Zn1 Zn 0.15054 0.09665 0.15038 1.00000
  H1 H 0.18259 0.00672 0.98137 1.00000
  H2 H 0.88941 0.72273 0.23307 1.00000
  H3 H 0.01792 0.78551 0.59019 1.00000
  H4 H 0.98751 0.25024 0.10239 1.00000
  H5 H 0.54213 0.28783 0.38863 1.00000
  H6 H 0.13067 0.51131 0.50429 1.00000
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