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Be3Au2

Alexandria ALEX

Alex-ID: agm005530752 · Space group: Cmcm (#63)

Basic Information

Formula
Be3Au2
Alex-ID
agm005530752
Elements
2
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
123.04
ų
Cell a
2.7646
Å
Cell b
3.8461
Å
Cell c
11.6537
Å
α angle
90.00
°
β angle
96.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Au2
Be
6.00 · 60.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
0.0052
eV/atom
Corrected total energy
-35.4142
eV
Raw total energy
-35.4142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
2.5333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_981_spg63

Decomposition

Be5Au BeAu

Computed at

2023-05-26 13:50:47.568665

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: agm005530752).

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 agm005530752
data_agm005530752
_cell_length_a     2.76463
_cell_length_b     3.84612
_cell_length_c     11.65374
_cell_angle_alpha  90.00000
_cell_angle_beta   96.81224
_cell_angle_gamma  90.00000
_cell_volume       123.04083
_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 0.17447 0.75000 0.34894 1.00000
  Be2 Be 0.82553 0.25000 0.65106 1.00000
  Be3 Be 0.88023 0.75000 0.76047 1.00000
  Be4 Be 0.11977 0.25000 0.23953 1.00000
  Be5 Be 0.02458 0.25000 0.04915 1.00000
  Be6 Be 0.97542 0.75000 0.95085 1.00000
  Au1 Au 0.29343 0.75000 0.58686 1.00000
  Au2 Au 0.70657 0.25000 0.41314 1.00000
  Au3 Au 0.57056 0.75000 0.14113 1.00000
  Au4 Au 0.42944 0.25000 0.85887 1.00000
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