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KBeH3

Alexandria ALEX

Alex-ID: agm082617023 · Space group: P2_1/c (#14)

Basic Information

Formula
KBeH3
Alex-ID
agm082617023
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
271.10
ų
Cell a
4.7960
Å
Cell b
5.9265
Å
Cell c
10.5856
Å
α angle
115.71
°
β angle
90.10
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBeH3
K
4.00 · 20.0%
Be
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.3402
eV/atom
Corrected total energy
-64.9948
eV
Raw total energy
-64.9948
eV

Electronic Structure

Indirect band gap
4.1300
eV
Direct band gap
4.2963
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_497_spg14

Decomposition

KBeH3

Computed at

2025-02-24 09:46:11

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: agm082617023).

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 agm082617023
data_agm082617023
_cell_length_a     4.79597
_cell_length_b     5.92647
_cell_length_c     10.58559
_cell_angle_alpha  115.70679
_cell_angle_beta   90.09643
_cell_angle_gamma  89.97430
_cell_volume       271.09656
_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 0.76000 0.47272 0.42983 1.00000
  K2 K 0.23980 0.02934 0.07057 1.00000
  K3 K 0.25993 0.02685 0.57004 1.00000
  K4 K 0.74010 0.47115 0.92956 1.00000
  Be1 Be 0.15465 0.61256 0.71724 1.00000
  Be2 Be 0.84611 0.88337 0.78225 1.00000
  Be3 Be 0.65424 0.88733 0.28284 1.00000
  Be4 Be 0.34513 0.61682 0.21771 1.00000
  H1 H 0.24441 0.51327 0.07784 1.00000
  H2 H 0.74607 0.99655 0.19489 1.00000
  H3 H 0.74596 0.98676 0.92204 1.00000
  H4 H 0.24678 0.50312 0.80517 1.00000
  H5 H 0.25436 0.51020 0.57741 1.00000
  H6 H 0.25364 0.50819 0.30605 1.00000
  H7 H 0.75422 0.99209 0.69391 1.00000
  H8 H 0.75461 0.98970 0.42268 1.00000
  H9 H 0.84213 0.60664 0.71350 1.00000
  H10 H 0.34172 0.89344 0.28635 1.00000
  H11 H 0.65751 0.61058 0.21387 1.00000
  H12 H 0.15862 0.88931 0.78626 1.00000
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