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Ba(BeH3)2

Alexandria ALEX

Alex-ID: agm005687940 · Space group: C2/c (#15)

Basic Information

Formula
Ba(BeH3)2
Alex-ID
agm005687940
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
188.81
ų
Cell a
4.4241
Å
Cell b
7.2350
Å
Cell c
7.2350
Å
α angle
84.50
°
β angle
64.87
°
γ angle
64.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(BeH3)2
Ba
2.00 · 11.1%
Be
4.00 · 22.2%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.3556
eV/atom
Corrected total energy
-64.0280
eV
Raw total energy
-64.0280
eV

Electronic Structure

Indirect band gap
2.5348
eV
Direct band gap
2.6213
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_835_spg15

Decomposition

Ba(BeH3)2

Computed at

2023-07-07 08:27:09.635696

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: agm005687940).

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 agm005687940
data_agm005687940
_cell_length_a     4.42410
_cell_length_b     7.23505
_cell_length_c     7.23505
_cell_angle_alpha  84.49531
_cell_angle_beta   64.86945
_cell_angle_gamma  64.86946
_cell_volume       188.80672
_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
  Ba1 Ba 0.25000 0.20010 0.79990 1.00000
  Ba2 Ba 0.75000 0.79990 0.20010 1.00000
  Be1 Be 0.48308 0.65673 0.76514 1.00000
  Be2 Be 0.01692 0.23486 0.34327 1.00000
  Be3 Be 0.51692 0.34327 0.23486 1.00000
  Be4 Be 0.98308 0.76514 0.65673 1.00000
  H1 H 0.88838 0.58529 0.68609 1.00000
  H2 H 0.61162 0.31391 0.41471 1.00000
  H3 H 0.11162 0.41471 0.31391 1.00000
  H4 H 0.38838 0.68609 0.58529 1.00000
  H5 H 0.89049 0.86843 0.49766 1.00000
  H6 H 0.60951 0.50234 0.13157 1.00000
  H7 H 0.10951 0.13157 0.50234 1.00000
  H8 H 0.39049 0.49766 0.86843 1.00000
  H9 H 0.31443 0.82820 0.91075 1.00000
  H10 H 0.18557 0.08925 0.17180 1.00000
  H11 H 0.68557 0.17180 0.08925 1.00000
  H12 H 0.81443 0.91075 0.82820 1.00000
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