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Be12Au

Alexandria ALEX

Alex-ID: agm005256971 · Space group: I4/mmm (#139)

Basic Information

Formula
Be12Au
Alex-ID
agm005256971
Elements
2
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.12
ų
Cell a
5.6055
Å
Cell b
5.6055
Å
Cell c
5.6055
Å
α angle
98.43
°
β angle
98.43
°
γ angle
134.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be12Au
Be
12.00 · 92.3%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
0.0641
eV/atom
Corrected total energy
-47.1590
eV
Raw total energy
-47.1590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB12_1_spg139

Decomposition

Be5Au Be

Computed at

2023-05-06 12:45:05.593128

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: agm005256971).

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 agm005256971
data_agm005256971
_cell_length_a     5.60545
_cell_length_b     5.60545
_cell_length_c     5.60545
_cell_angle_alpha  98.43460
_cell_angle_beta   98.43460
_cell_angle_gamma  134.96212
_cell_volume       115.12231
_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 0.00000 0.00000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Be3 Be 0.00000 0.50000 0.00000 1.00000
  Be4 Be 0.50000 0.50000 0.50000 1.00000
  Be5 Be 0.35110 0.00000 0.35110 1.00000
  Be6 Be 0.00000 0.35110 0.35110 1.00000
  Be7 Be 0.00000 0.64890 0.64890 1.00000
  Be8 Be 0.64890 0.00000 0.64890 1.00000
  Be9 Be 0.26531 0.50000 0.76531 1.00000
  Be10 Be 0.50000 0.26531 0.76531 1.00000
  Be11 Be 0.50000 0.73469 0.23469 1.00000
  Be12 Be 0.73469 0.50000 0.23469 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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