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Be3H9O2

Alexandria ALEX

Alex-ID: agm006190971 · Space group: P1 (#1)

Basic Information

Formula
Be3H9O2
Alex-ID
agm006190971
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
109.68
ų
Cell a
6.3746
Å
Cell b
4.3682
Å
Cell c
4.8685
Å
α angle
103.24
°
β angle
120.17
°
γ angle
69.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3H9O2
O
2.00 · 14.3%
Be
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2873
eV/atom
Formation energy
-0.6364
eV/atom
Corrected total energy
-59.1620
eV
Raw total energy
-57.7574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_947_spg1

Decomposition

BeH4 H2 BeO

Computed at

2024-02-01 18:03:10

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: agm006190971).

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 agm006190971
data_agm006190971
_cell_length_a     6.37461
_cell_length_b     4.36816
_cell_length_c     4.86847
_cell_angle_alpha  103.23817
_cell_angle_beta   120.16535
_cell_angle_gamma  69.70731
_cell_volume       109.68060
_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
  O1 O 0.45676 0.72297 0.72933 1.00000
  O2 O 0.52707 0.35664 0.34676 1.00000
  Be1 Be 0.30842 0.66393 0.35752 1.00000
  Be2 Be 0.94777 0.86106 0.93296 1.00000
  Be3 Be 0.69345 0.42321 0.72685 1.00000
  H1 H 0.97438 0.83787 0.37597 1.00000
  H2 H 0.15714 0.27620 0.46419 1.00000
  H3 H 0.37620 0.79137 0.86724 1.00000
  H4 H 0.95543 0.87274 0.54988 1.00000
  H5 H 0.77035 0.16531 0.94288 1.00000
  H6 H 0.20418 0.87322 0.09053 1.00000
  H7 H 0.12008 0.35444 0.59407 1.00000
  H8 H 0.92102 0.53525 0.83212 1.00000
  H9 H 0.58776 0.26579 0.18969 1.00000
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