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Be2H5Au2

Alexandria ALEX

Alex-ID: agm007313005 · Space group: Amm2 (#38)

Basic Information

Formula
Be2H5Au2
Alex-ID
agm007313005
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
162.36
ų
Cell a
11.1291
Å
Cell b
11.1291
Å
Cell c
11.1291
Å
α angle
159.98
°
β angle
159.86
°
γ angle
28.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2H5Au2
Be
4.00 · 22.2%
H
10.00 · 55.6%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3028
eV/atom
Formation energy
0.1908
eV/atom
Corrected total energy
-56.9775
eV
Raw total energy
-56.9775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
2.4648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1588_spg38

Decomposition

H6Au BeAu3 BeH2

Computed at

2024-02-08 07:08:58

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: agm007313005).

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 agm007313005
data_agm007313005
_cell_length_a     11.12909
_cell_length_b     11.12909
_cell_length_c     11.12909
_cell_angle_alpha  159.98060
_cell_angle_beta   159.86441
_cell_angle_gamma  28.54317
_cell_volume       162.36290
_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 0.39715 0.59157 0.80536 1.00000
  Be2 Be 0.21380 0.40843 0.80558 1.00000
  Be3 Be 0.89715 0.09178 0.80558 1.00000
  Be4 Be 0.71380 0.90822 0.80536 1.00000
  H1 H 0.93433 0.12311 0.30345 1.00000
  H2 H 0.18034 0.87689 0.81122 1.00000
  H3 H 0.43433 0.13088 0.81122 1.00000
  H4 H 0.68034 0.86912 0.30345 1.00000
  H5 H 0.18035 0.36918 0.30344 1.00000
  H6 H 0.93426 0.63082 0.81118 1.00000
  H7 H 0.68035 0.37691 0.81118 1.00000
  H8 H 0.43426 0.62309 0.30344 1.00000
  H9 H 0.48983 0.25001 0.23984 1.00000
  H10 H 0.98983 0.74999 0.23982 1.00000
  Au1 Au 0.84528 0.50000 0.34528 1.00000
  Au2 Au 0.34528 0.00000 0.34528 1.00000
  Au3 Au 0.48862 0.75001 0.73863 1.00000
  Au4 Au 0.98862 0.24999 0.73861 1.00000
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