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Be2Cu3Au

Alexandria ALEX

Alex-ID: agm005662200 · Space group: P2_1/m (#11)

Basic Information

Formula
Be2Cu3Au
Alex-ID
agm005662200
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
139.00
ų
Cell a
3.9031
Å
Cell b
4.9230
Å
Cell c
11.5292
Å
α angle
45.44
°
β angle
70.13
°
γ angle
89.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Cu3Au
Be
4.00 · 33.3%
Cu
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.0580
eV/atom
Corrected total energy
-47.1155
eV
Raw total energy
-47.1155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0936
eV
DOS at Fermi level
2.5319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2159_spg11

Decomposition

BeCuAu Be4CuAu Cu

Computed at

2023-08-07 06:19:34.916219

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: agm005662200).

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 agm005662200
data_agm005662200
_cell_length_a     3.90312
_cell_length_b     4.92302
_cell_length_c     11.52922
_cell_angle_alpha  45.43679
_cell_angle_beta   70.12825
_cell_angle_gamma  89.80392
_cell_volume       139.00359
_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 0.12108 0.38523 0.62934 1.00000
  Be2 Be 0.37366 0.13384 0.87644 1.00000
  Be3 Be 0.87892 0.61477 0.37066 1.00000
  Be4 Be 0.62634 0.86616 0.12356 1.00000
  Cu1 Cu 0.70335 0.76416 0.54680 1.00000
  Cu2 Cu 0.80119 0.75835 0.94950 1.00000
  Cu3 Cu 0.29665 0.23584 0.45320 1.00000
  Cu4 Cu 0.19881 0.24165 0.05050 1.00000
  Cu5 Cu 0.94200 0.48248 0.80790 1.00000
  Cu6 Cu 0.05800 0.51752 0.19210 1.00000
  Au1 Au 0.54959 0.00453 0.70094 1.00000
  Au2 Au 0.45041 0.99547 0.29906 1.00000
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