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Be4Cu2Au5

Alexandria ALEX

Alex-ID: agm005668435 · Space group: P-1 (#2)

Basic Information

Formula
Be4Cu2Au5
Alex-ID
agm005668435
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
150.74
ų
Cell a
4.8897
Å
Cell b
7.2578
Å
Cell c
5.5702
Å
α angle
89.02
°
β angle
127.80
°
γ angle
78.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4Cu2Au5
Be
4.00 · 36.4%
Cu
2.00 · 18.2%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.0497
eV/atom
Corrected total energy
-40.1585
eV
Raw total energy
-40.1585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_688_spg2

Decomposition

BeCuAu Be4CuAu Be3Au5

Computed at

2023-06-21 11:05:25.476157

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: agm005668435).

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 agm005668435
data_agm005668435
_cell_length_a     4.88970
_cell_length_b     7.25780
_cell_length_c     5.57021
_cell_angle_alpha  89.01869
_cell_angle_beta   127.79684
_cell_angle_gamma  78.68335
_cell_volume       150.73922
_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 0.09587 0.21184 0.48943 1.00000
  Be2 Be 0.83006 0.77381 0.88817 1.00000
  Be3 Be 0.90413 0.78816 0.51057 1.00000
  Be4 Be 0.16994 0.22619 0.11183 1.00000
  Cu1 Cu 0.58585 0.34135 0.94299 1.00000
  Cu2 Cu 0.41415 0.65865 0.05701 1.00000
  Au1 Au 0.88040 0.48846 0.68269 1.00000
  Au2 Au 0.11960 0.51154 0.31731 1.00000
  Au3 Au 0.74676 0.11348 0.62631 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.25324 0.88652 0.37369 1.00000
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