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Be2Zn2H5

Alexandria ALEX

Alex-ID: agm007182841 · Space group: C2/m (#12)

Basic Information

Formula
Be2Zn2H5
Alex-ID
agm007182841
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.06
ų
Cell a
2.4872
Å
Cell b
6.3076
Å
Cell c
10.2299
Å
α angle
50.68
°
β angle
90.00
°
γ angle
101.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Zn2H5
Be
2.00 · 22.2%
Zn
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2346
eV/atom
Formation energy
0.1227
eV/atom
Corrected total energy
-25.1034
eV
Raw total energy
-25.1034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1315_spg2

Decomposition

ZnH2 Zn BeH2

Computed at

2024-01-27 16:12:36.612252

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: agm007182841).

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 agm007182841
data_agm007182841
_cell_length_a     2.48716
_cell_length_b     6.30756
_cell_length_c     10.22988
_cell_angle_alpha  50.68177
_cell_angle_beta   90.00000
_cell_angle_gamma  101.37077
_cell_volume       120.05846
_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 0.12588 0.25177 0.97474 1.00000
  Be2 Be 0.87412 0.74823 0.02526 1.00000
  Zn1 Zn 0.42752 0.85507 0.65827 1.00000
  Zn2 Zn 0.57248 0.14493 0.34173 1.00000
  H1 H 0.37546 0.75093 0.94218 1.00000
  H2 H 0.62454 0.24907 0.05782 1.00000
  H3 H 0.24291 0.48582 0.79453 1.00000
  H4 H 0.75709 0.51418 0.20547 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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