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Be2GaCu5Au2

Alexandria ALEX

Alex-ID: agm005138929 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Be2GaCu5Au2
Alex-ID
agm005138929
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
255.59
ų
Cell a
3.6921
Å
Cell b
8.3203
Å
Cell c
8.3203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2GaCu5Au2
Be
4.00 · 20.0%
Ga
2.00 · 10.0%
Cu
10.00 · 50.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.0433
eV/atom
Corrected total energy
-76.5378
eV
Raw total energy
-76.5378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
8.5993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

GaAu2 Be4CuAu GaAu Cu

Computed at

2022-07-14 15:12:20.526347

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: agm005138929).

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 agm005138929
data_agm005138929
_cell_length_a     3.69208
_cell_length_b     8.32030
_cell_length_c     8.32030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.59256
_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 0.11794 0.61794 1.00000
  Be2 Be 0.00000 0.88206 0.38206 1.00000
  Be3 Be 0.00000 0.61794 0.88206 1.00000
  Be4 Be 0.00000 0.38206 0.11794 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.20554 0.07663 1.00000
  Cu2 Cu 0.50000 0.79446 0.92337 1.00000
  Cu3 Cu 0.50000 0.07663 0.79446 1.00000
  Cu4 Cu 0.50000 0.70554 0.42337 1.00000
  Cu5 Cu 0.50000 0.92337 0.20554 1.00000
  Cu6 Cu 0.50000 0.29446 0.57663 1.00000
  Cu7 Cu 0.50000 0.57663 0.70554 1.00000
  Cu8 Cu 0.50000 0.42337 0.29446 1.00000
  Cu9 Cu 0.50000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.67378 0.17378 1.00000
  Au2 Au 0.00000 0.32622 0.82622 1.00000
  Au3 Au 0.00000 0.17378 0.32622 1.00000
  Au4 Au 0.00000 0.82622 0.67378 1.00000
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