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KSr(BeH3)3

Alexandria ALEX

Alex-ID: agm090512596 · Space group: P-6c2 (#188)

Alexandria Database API

Basic Information

Formula
KSr(BeH3)3
Alex-ID
agm090512596
Elements
4
Sites
28
Space group
P-6c2 (#188)
Crystal system
hexagonal
Volume
275.27
ų
Cell a
6.1411
Å
Cell b
6.1411
Å
Cell c
8.4282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSr(BeH3)3
K
2.00 · 7.1%
Sr
2.00 · 7.1%
Be
6.00 · 21.4%
H
18.00 · 64.3%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-0.1973
eV/atom
Corrected total energy
-91.7799
eV
Raw total energy
-91.7799
eV

Electronic Structure

Indirect band gap
1.6553
eV
Direct band gap
1.6553
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D9_1_spg188

Decomposition

KBeH3 SrBeH4 BeH2

Computed at

2025-05-28 05:55:46

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: agm090512596).

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 agm090512596
data_agm090512596
_cell_length_a     6.14110
_cell_length_b     6.14110
_cell_length_c     8.42824
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       275.27058
_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 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.66667 0.33333 0.50000 1.00000
  Sr2 Sr 0.66667 0.33333 0.00000 1.00000
  Be1 Be 0.12658 0.48437 0.25000 1.00000
  Be2 Be 0.35779 0.87342 0.25000 1.00000
  Be3 Be 0.51563 0.64221 0.25000 1.00000
  Be4 Be 0.51563 0.87342 0.75000 1.00000
  Be5 Be 0.12658 0.64221 0.75000 1.00000
  Be6 Be 0.35779 0.48437 0.75000 1.00000
  H1 H 0.12534 0.45804 0.62867 1.00000
  H2 H 0.33270 0.87466 0.87133 1.00000
  H3 H 0.54196 0.66730 0.62867 1.00000
  H4 H 0.12534 0.45804 0.87133 1.00000
  H5 H 0.33270 0.87466 0.62867 1.00000
  H6 H 0.54196 0.66730 0.87133 1.00000
  H7 H 0.54196 0.87466 0.37133 1.00000
  H8 H 0.12534 0.66730 0.12867 1.00000
  H9 H 0.33270 0.45804 0.37133 1.00000
  H10 H 0.54196 0.87466 0.12867 1.00000
  H11 H 0.12534 0.66730 0.37133 1.00000
  H12 H 0.33270 0.45804 0.12867 1.00000
  H13 H 0.37184 0.10843 0.25000 1.00000
  H14 H 0.73659 0.62816 0.25000 1.00000
  H15 H 0.89157 0.26341 0.25000 1.00000
  H16 H 0.89157 0.62816 0.75000 1.00000
  H17 H 0.37184 0.26341 0.75000 1.00000
  H18 H 0.73659 0.10843 0.75000 1.00000
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