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BeAu2

Alexandria ALEX

Alex-ID: agm005509336 · Space group: I4_1/amd (#141)

Basic Information

Formula
BeAu2
Alex-ID
agm005509336
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
184.89
ų
Cell a
12.4312
Å
Cell b
12.4312
Å
Cell c
12.4312
Å
α angle
161.92
°
β angle
161.92
°
γ angle
25.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAu2
Be
4.00 · 33.3%
Au
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2123
eV/atom
Formation energy
0.0830
eV/atom
Corrected total energy
-40.1278
eV
Raw total energy
-40.1278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
3.2686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Be3Au5 BeAu3

Computed at

2023-03-23 10:09:37

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: agm005509336).

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 agm005509336
data_agm005509336
_cell_length_a     12.43123
_cell_length_b     12.43123
_cell_length_c     12.43123
_cell_angle_alpha  161.92408
_cell_angle_beta   161.92408
_cell_angle_gamma  25.67151
_cell_volume       184.88529
_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 0.91434 0.91434 0.00000 1.00000
  Be2 Be 0.08566 0.08566 1.00000 1.00000
  Be3 Be 0.16434 0.66434 0.50000 1.00000
  Be4 Be 0.33566 0.83566 0.50000 1.00000
  Au1 Au 0.74971 0.74971 1.00000 1.00000
  Au2 Au 0.25029 0.25029 0.00000 1.00000
  Au3 Au 0.99971 0.49971 0.50000 1.00000
  Au4 Au 0.50029 0.00029 0.50000 1.00000
  Au5 Au 0.58664 0.58664 0.00000 1.00000
  Au6 Au 0.41336 0.41336 1.00000 1.00000
  Au7 Au 0.83664 0.33664 0.50000 1.00000
  Au8 Au 0.66336 0.16336 0.50000 1.00000
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