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K2Be2H5

Alexandria ALEX

Alex-ID: agm007133382 · Space group: P-1 (#2)

Basic Information

Formula
K2Be2H5
Alex-ID
agm007133382
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
266.79
ų
Cell a
3.3066
Å
Cell b
9.9702
Å
Cell c
9.2799
Å
α angle
109.23
°
β angle
111.30
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Be2H5
K
4.00 · 22.2%
Be
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3703
eV/atom
Formation energy
0.0389
eV/atom
Corrected total energy
-51.0114
eV
Raw total energy
-51.0114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
1.5817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1515_spg2

Decomposition

K2BeH4 KBeH3 Be

Computed at

2024-01-27 18:07:57.736011

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: agm007133382).

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 agm007133382
data_agm007133382
_cell_length_a     3.30659
_cell_length_b     9.97018
_cell_length_c     9.27992
_cell_angle_alpha  109.22873
_cell_angle_beta   111.30370
_cell_angle_gamma  89.77730
_cell_volume       266.78713
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.02173 0.21381 0.52289 1.00000
  K4 K 0.97827 0.78619 0.47711 1.00000
  Be1 Be 0.31204 0.46186 0.31159 1.00000
  Be2 Be 0.68796 0.53814 0.68841 1.00000
  Be3 Be 0.71922 0.30005 0.21921 1.00000
  Be4 Be 0.28078 0.69995 0.78079 1.00000
  H1 H 0.64292 0.82975 0.13047 1.00000
  H2 H 0.73323 0.89294 0.21287 1.00000
  H3 H 0.26677 0.10706 0.78713 1.00000
  H4 H 0.35708 0.17025 0.86953 1.00000
  H5 H 0.70271 0.15350 0.20106 1.00000
  H6 H 0.29729 0.84650 0.79894 1.00000
  H7 H 0.27412 0.59310 0.27532 1.00000
  H8 H 0.72588 0.40690 0.72468 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
  H10 H 0.50000 0.00000 0.50000 1.00000
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