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BeH2

Alexandria ALEX

Alex-ID: agm075348016 · Space group: P6_1 (#169)

Basic Information

Formula
BeH2
Alex-ID
agm075348016
Elements
2
Sites
18
Space group
P6_1 (#169)
Crystal system
hexagonal
Volume
157.92
ų
Cell a
6.6565
Å
Cell b
6.6565
Å
Cell c
4.1154
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeH2
Be
6.00 · 33.3%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.1284
eV/atom
Corrected total energy
-63.5459
eV
Raw total energy
-63.5459
eV

Electronic Structure

Indirect band gap
6.0267
eV
Direct band gap
6.1651
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6127_spg63

Decomposition

BeH2

Computed at

2025-05-26 18:58:30

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: agm075348016).

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 agm075348016
data_agm075348016
_cell_length_a     6.65646
_cell_length_b     6.65646
_cell_length_c     4.11539
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       157.91649
_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
  Be1 Be 0.61067 0.60445 0.80475 1.00000
  Be2 Be 0.39555 0.00622 0.13809 1.00000
  Be3 Be 0.99378 0.38933 0.47142 1.00000
  Be4 Be 0.38933 0.39555 0.30475 1.00000
  Be5 Be 0.60445 0.99378 0.63809 1.00000
  Be6 Be 0.00622 0.61067 0.97142 1.00000
  H1 H 0.47865 0.39825 0.61926 1.00000
  H2 H 0.60175 0.08040 0.95259 1.00000
  H3 H 0.91960 0.52135 0.28592 1.00000
  H4 H 0.52135 0.60175 0.11926 1.00000
  H5 H 0.39825 0.91960 0.45259 1.00000
  H6 H 0.08040 0.47865 0.78592 1.00000
  H7 H 0.15895 0.35336 0.30569 1.00000
  H8 H 0.64664 0.80560 0.63903 1.00000
  H9 H 0.19440 0.84105 0.97236 1.00000
  H10 H 0.84105 0.64664 0.80569 1.00000
  H11 H 0.35336 0.19440 0.13903 1.00000
  H12 H 0.80560 0.15895 0.47236 1.00000
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