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Be2ZnAu6

Alexandria ALEX

Alex-ID: agm003500546 · Space group: Fmmm (#69)

Basic Information

Formula
Be2ZnAu6
Alex-ID
agm003500546
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
139.55
ų
Cell a
4.3232
Å
Cell b
5.4743
Å
Cell c
6.7725
Å
α angle
82.76
°
β angle
71.39
°
γ angle
66.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2ZnAu6
Be
2.00 · 22.2%
Zn
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.1122
eV/atom
Corrected total energy
-29.4046
eV
Raw total energy
-29.4046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
2.0465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Be(ZnAu3)2 Be3Au5 BeAu3

Computed at

2022-02-23 12:29:50.602931

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: agm003500546).

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 agm003500546
data_agm003500546
_cell_length_a     4.32323
_cell_length_b     5.47429
_cell_length_c     6.77247
_cell_angle_alpha  82.75837
_cell_angle_beta   71.38685
_cell_angle_gamma  66.74234
_cell_volume       139.55436
_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 0.33756 0.50040 0.82448 1.00000
  Be2 Be 0.66244 0.49960 0.17552 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.68356 0.78463 0.84825 1.00000
  Au2 Au 0.31644 0.21537 0.15175 1.00000
  Au3 Au 0.03119 0.78525 0.15238 1.00000
  Au4 Au 0.34873 0.80258 0.49997 1.00000
  Au5 Au 0.96881 0.21475 0.84762 1.00000
  Au6 Au 0.65127 0.19742 0.50003 1.00000
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