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Be(Cu4Au)2

Alexandria ALEX

Alex-ID: agm006004875 · Space group: P-1 (#2)

Basic Information

Formula
Be(Cu4Au)2
Alex-ID
agm006004875
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
144.22
ų
Cell a
4.5969
Å
Cell b
4.8638
Å
Cell c
7.7807
Å
α angle
104.69
°
β angle
120.26
°
γ angle
76.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(Cu4Au)2
Be
1.00 · 9.1%
Cu
8.00 · 72.7%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
0.0984
eV/atom
Corrected total energy
-42.4778
eV
Raw total energy
-42.4778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
2.9664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1225_spg12

Decomposition

BeAu3 Be3Au5 Cu

Computed at

2023-09-25 02:21:58

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: agm006004875).

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 agm006004875
data_agm006004875
_cell_length_a     4.59690
_cell_length_b     4.86376
_cell_length_c     7.78073
_cell_angle_alpha  104.69199
_cell_angle_beta   120.26362
_cell_angle_gamma  76.63001
_cell_volume       144.22423
_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 0.00000 1.00000
  Cu1 Cu 0.25066 0.61645 0.86071 1.00000
  Cu2 Cu 0.64436 0.91326 0.17039 1.00000
  Cu3 Cu 0.25110 0.09225 0.34666 1.00000
  Cu4 Cu 0.74890 0.90775 0.65334 1.00000
  Cu5 Cu 0.35564 0.08674 0.82961 1.00000
  Cu6 Cu 0.74934 0.38355 0.13929 1.00000
  Cu7 Cu 0.76249 0.42013 0.82916 1.00000
  Cu8 Cu 0.23751 0.57987 0.17084 1.00000
  Au1 Au 0.80772 0.31652 0.49608 1.00000
  Au2 Au 0.19228 0.68348 0.50392 1.00000
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