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Be2Zn3Au4

Alexandria ALEX

Alex-ID: agm005667498 · Space group: C2/m (#12)

Basic Information

Formula
Be2Zn3Au4
Alex-ID
agm005667498
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.50
ų
Cell a
3.7696
Å
Cell b
4.6745
Å
Cell c
8.4465
Å
α angle
84.66
°
β angle
90.00
°
γ angle
66.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Zn3Au4
Be
2.00 · 22.2%
Zn
3.00 · 33.3%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.1183
eV/atom
Corrected total energy
-25.4609
eV
Raw total energy
-25.4609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1307
eV
DOS at Fermi level
1.9677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Be5Au ZnAu BeAu

Computed at

2023-06-26 18:06:17.296047

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: agm005667498).

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 agm005667498
data_agm005667498
_cell_length_a     3.76963
_cell_length_b     4.67449
_cell_length_c     8.44647
_cell_angle_alpha  84.66258
_cell_angle_beta   90.00030
_cell_angle_gamma  66.22077
_cell_volume       135.49505
_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 0.37541 0.24916 0.83513 1.00000
  Be2 Be 0.62459 0.75084 0.16487 1.00000
  Zn1 Zn 0.35023 0.29954 0.44947 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.64977 0.70046 0.55053 1.00000
  Au1 Au 0.68026 0.63947 0.86891 1.00000
  Au2 Au 0.05279 0.89444 0.32832 1.00000
  Au3 Au 0.94721 0.10556 0.67168 1.00000
  Au4 Au 0.31974 0.36053 0.13109 1.00000
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