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BeAl2ZnAu5

Alexandria ALEX

Alex-ID: agm005178533 · Space group: Immm (#71)

Basic Information

Formula
BeAl2ZnAu5
Alex-ID
agm005178533
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
166.59
ų
Cell a
4.4153
Å
Cell b
5.5193
Å
Cell c
7.6953
Å
α angle
111.02
°
β angle
106.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAl2ZnAu5
Be
1.00 · 11.1%
Al
2.00 · 22.2%
Zn
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
-0.0982
eV/atom
Corrected total energy
-29.7663
eV
Raw total energy
-29.7663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

AlZnAu2 AlAu2 BeAu

Computed at

2023-01-21 04:05:22.168297

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: agm005178533).

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 agm005178533
data_agm005178533
_cell_length_a     4.41533
_cell_length_b     5.51934
_cell_length_c     7.69528
_cell_angle_alpha  111.01539
_cell_angle_beta   106.67161
_cell_angle_gamma  90.00000
_cell_volume       166.58579
_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 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.19796 0.19796 0.39592 1.00000
  Al2 Al 0.80204 0.80204 0.60408 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.64019 0.88655 0.28037 1.00000
  Au2 Au 0.35981 0.11345 0.71963 1.00000
  Au3 Au 0.35981 0.60618 0.71963 1.00000
  Au4 Au 0.64019 0.39382 0.28037 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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