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BeZn2H7

Alexandria ALEX

Alex-ID: agm006201902 · Space group: P1 (#1)

Basic Information

Formula
BeZn2H7
Alex-ID
agm006201902
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
96.54
ų
Cell a
5.7747
Å
Cell b
4.4156
Å
Cell c
5.1665
Å
α angle
107.09
°
β angle
75.46
°
γ angle
129.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeZn2H7
H
7.00 · 70.0%
Zn
2.00 · 20.0%
Be
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
0.0691
eV/atom
Corrected total energy
-28.2694
eV
Raw total energy
-28.2694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1594_spg1

Decomposition

BeH4 ZnH2 BeH2

Computed at

2023-10-20 01:01:11

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: agm006201902).

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 agm006201902
data_agm006201902
_cell_length_a     5.77466
_cell_length_b     4.41560
_cell_length_c     5.16650
_cell_angle_alpha  107.08779
_cell_angle_beta   75.46232
_cell_angle_gamma  129.68768
_cell_volume       96.54205
_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
  H1 H 0.71932 0.70692 0.49193 1.00000
  H2 H 0.83605 0.85411 0.39956 1.00000
  H3 H 0.38323 0.43640 0.07510 1.00000
  H4 H 0.96675 0.93380 0.85307 1.00000
  H5 H 0.47873 0.09568 0.56351 1.00000
  H6 H 0.90796 0.32872 0.24106 1.00000
  H7 H 0.05215 0.44147 0.77663 1.00000
  Zn1 Zn 0.26469 0.93908 0.84999 1.00000
  Zn2 Zn 0.52712 0.97823 0.21972 1.00000
  Be1 Be 0.09639 0.34298 0.99758 1.00000
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