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BeZnAu

Alexandria ALEX

Alex-ID: agm002040971 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
BeZnAu
Alex-ID
agm002040971
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
90.87
ų
Cell a
3.0627
Å
Cell b
4.0491
Å
Cell c
7.9491
Å
α angle
90.00
°
β angle
112.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeZnAu
Be
2.00 · 33.3%
Zn
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1878
eV/atom
Formation energy
0.0261
eV/atom
Corrected total energy
-16.4070
eV
Raw total energy
-16.4070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2808_spg44

Decomposition

Zn2Au Be5Au ZnAu

Computed at

2021-09-29 23:53:10

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: agm002040971).

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 agm002040971
data_agm002040971
_cell_length_a     3.06272
_cell_length_b     4.04907
_cell_length_c     7.94914
_cell_angle_alpha  90.00000
_cell_angle_beta   112.81137
_cell_angle_gamma  90.00000
_cell_volume       90.86832
_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 0.50999 0.00000 0.95921 1.00000
  Be2 Be 0.50999 0.50000 0.45921 1.00000
  Zn1 Zn 0.08142 0.00000 0.52869 1.00000
  Zn2 Zn 0.08142 0.50000 0.02869 1.00000
  Au1 Au 0.29044 0.00000 0.23936 1.00000
  Au2 Au 0.29044 0.50000 0.73936 1.00000
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