Navigation

HEAS Data Platform · Materials Science Database

Be2BiAu

Alexandria ALEX

Alex-ID: agm002801547 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Be2BiAu
Alex-ID
agm002801547
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
168.57
ų
Cell a
5.2533
Å
Cell b
5.2533
Å
Cell c
7.1492
Å
α angle
68.44
°
β angle
68.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2BiAu
Be
4.00 · 50.0%
Au
2.00 · 25.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4922
eV/atom
Formation energy
0.4040
eV/atom
Corrected total energy
-25.9895
eV
Raw total energy
-25.9895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2267
eV
DOS at Fermi level
1.2366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Be5Au Bi BeAu

Computed at

2016-03-16 23:34:38

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: agm002801547).

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 agm002801547
data_agm002801547
_cell_length_a     5.25326
_cell_length_b     5.25326
_cell_length_c     7.14917
_cell_angle_alpha  68.44441
_cell_angle_beta   68.44441
_cell_angle_gamma  90.00000
_cell_volume       168.57144
_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 0.57860 0.12500 0.25000 1.00000
  Be2 Be 0.17140 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.42140 0.75000 1.00000
  Be4 Be 0.87500 0.82860 0.75000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
Get direct link