Navigation

HEAS Data Platform · Materials Science Database

Be3AlAu6

Alexandria ALEX

Alex-ID: agm005990931 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Be3AlAu6
Alex-ID
agm005990931
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
307.24
ų
Cell a
3.3327
Å
Cell b
9.6054
Å
Cell c
9.9926
Å
α angle
106.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3AlAu6
Be
6.00 · 30.0%
Al
2.00 · 10.0%
Au
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.1338
eV/atom
Corrected total energy
-71.8530
eV
Raw total energy
-71.8530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1208
eV
DOS at Fermi level
4.9551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_300_spg11

Decomposition

Be3Au5 AlAu2 BeAu

Computed at

2023-09-07 10:37:30

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: agm005990931).

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 agm005990931
data_agm005990931
_cell_length_a     3.33271
_cell_length_b     9.60535
_cell_length_c     9.99264
_cell_angle_alpha  106.16564
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.23515
_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 0.75000 0.42170 0.89668 1.00000
  Be2 Be 0.25000 0.57830 0.10332 1.00000
  Be3 Be 0.75000 0.68381 0.51347 1.00000
  Be4 Be 0.25000 0.31619 0.48653 1.00000
  Be5 Be 0.75000 0.07607 0.07680 1.00000
  Be6 Be 0.25000 0.92393 0.92320 1.00000
  Al1 Al 0.75000 0.06822 0.73580 1.00000
  Al2 Al 0.25000 0.93178 0.26420 1.00000
  Au1 Au 0.75000 0.48658 0.61466 1.00000
  Au2 Au 0.25000 0.51342 0.38534 1.00000
  Au3 Au 0.75000 0.82366 0.04452 1.00000
  Au4 Au 0.25000 0.17634 0.95548 1.00000
  Au5 Au 0.75000 0.40896 0.12914 1.00000
  Au6 Au 0.25000 0.59104 0.87086 1.00000
  Au7 Au 0.75000 0.71774 0.28108 1.00000
  Au8 Au 0.25000 0.28226 0.71892 1.00000
  Au9 Au 0.75000 0.11938 0.47093 1.00000
  Au10 Au 0.25000 0.88062 0.52907 1.00000
  Au11 Au 0.75000 0.80394 0.75203 1.00000
  Au12 Au 0.25000 0.19606 0.24797 1.00000
Get direct link