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BeH4

Alexandria ALEX

Alex-ID: agm098328138 · Space group: C222_1 (#20)

Basic Information

Formula
BeH4
Alex-ID
agm098328138
Elements
2
Sites
10
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
91.47
ų
Cell a
8.2119
Å
Cell b
3.3956
Å
Cell c
8.2073
Å
α angle
90.28
°
β angle
23.56
°
γ angle
90.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeH4
Be
2.00 · 20.0%
H
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0971
eV/atom
Corrected total energy
-34.3411
eV
Raw total energy
-34.3411
eV

Electronic Structure

Indirect band gap
4.4888
eV
Direct band gap
5.7275
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_1880_spg15

Decomposition

BeH4

Computed at

2025-04-30 09:47:54

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: agm098328138).

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 agm098328138
data_agm098328138
_cell_length_a     8.21188
_cell_length_b     3.39556
_cell_length_c     8.20731
_cell_angle_alpha  90.28329
_cell_angle_beta   23.55848
_cell_angle_gamma  90.28829
_cell_volume       91.46756
_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 0.93155 0.12917 0.80500 1.00000
  Be2 Be 0.43153 0.62918 0.30508 1.00000
  H1 H 0.62934 0.37798 0.00200 1.00000
  H2 H 0.56035 0.96306 0.77913 1.00000
  H3 H 0.73383 0.88047 0.10803 1.00000
  H4 H 0.23381 0.38044 0.60806 1.00000
  H5 H 0.95986 0.30649 0.17688 1.00000
  H6 H 0.12928 0.87793 0.50208 1.00000
  H7 H 0.40077 0.80631 0.93464 1.00000
  H8 H 0.80401 0.46330 0.33608 1.00000
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