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Be(CuAu2)3

Alexandria ALEX

Alex-ID: agm003572091 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Be(CuAu2)3
Alex-ID
agm003572091
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
313.75
ų
Cell a
7.3789
Å
Cell b
5.3675
Å
Cell c
7.9217
Å
α angle
90.00
°
β angle
89.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(CuAu2)3
Be
2.00 · 10.0%
Cu
6.00 · 30.0%
Au
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
0.0120
eV/atom
Corrected total energy
-71.5003
eV
Raw total energy
-71.5003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0486
eV
DOS at Fermi level
4.3319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_353_spg14

Decomposition

Cu2Au5 BeAu3 Cu

Computed at

2022-03-28 03:37:30.055742

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: agm003572091).

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 agm003572091
data_agm003572091
_cell_length_a     7.37891
_cell_length_b     5.36754
_cell_length_c     7.92167
_cell_angle_alpha  90.00000
_cell_angle_beta   89.88349
_cell_angle_gamma  90.00000
_cell_volume       313.74961
_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 0.50000 0.50000 0.50000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.51238 0.75361 0.74019 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.48762 0.24639 0.25981 1.00000
  Cu4 Cu 0.01238 0.74639 0.24019 1.00000
  Cu5 Cu 0.00000 0.00000 0.50000 1.00000
  Cu6 Cu 0.98762 0.25361 0.75981 1.00000
  Au1 Au 0.67952 0.09743 0.93059 1.00000
  Au2 Au 0.66568 0.11716 0.55861 1.00000
  Au3 Au 0.85507 0.21736 0.23926 1.00000
  Au4 Au 0.14493 0.78264 0.76074 1.00000
  Au5 Au 0.33432 0.88284 0.44139 1.00000
  Au6 Au 0.32048 0.90257 0.06941 1.00000
  Au7 Au 0.17952 0.40257 0.43059 1.00000
  Au8 Au 0.16568 0.38284 0.05861 1.00000
  Au9 Au 0.35507 0.28264 0.73926 1.00000
  Au10 Au 0.64493 0.71736 0.26074 1.00000
  Au11 Au 0.83432 0.61716 0.94139 1.00000
  Au12 Au 0.82048 0.59743 0.56941 1.00000
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