Navigation

HEAS Data Platform · Materials Science Database

Be4InAu8

Alexandria ALEX

Alex-ID: agm098048017 · Space group: P1 (#1)

Basic Information

Formula
Be4InAu8
Alex-ID
agm098048017
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
222.66
ų
Cell a
3.9379
Å
Cell b
8.0316
Å
Cell c
7.9316
Å
α angle
65.84
°
β angle
92.67
°
γ angle
103.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4InAu8
Be
4.00 · 30.8%
In
1.00 · 7.7%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-0.0351
eV/atom
Corrected total energy
-44.3494
eV
Raw total energy
-44.3494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1466_spg6

Decomposition

InAu Be3Au5 BeAu3

Computed at

2025-06-20 16:50:06

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: agm098048017).

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 agm098048017
data_agm098048017
_cell_length_a     3.93788
_cell_length_b     8.03156
_cell_length_c     7.93162
_cell_angle_alpha  65.84201
_cell_angle_beta   92.66668
_cell_angle_gamma  103.07069
_cell_volume       222.65642
_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 0.88960 0.74877 0.12928 1.00000
  Be2 Be 0.96182 0.53475 0.01578 1.00000
  Be3 Be 0.86035 0.59077 0.45780 1.00000
  Be4 Be 0.14872 0.22517 0.34671 1.00000
  In1 In 0.16420 0.12629 0.90183 1.00000
  Au1 Au 0.63190 0.22639 0.16947 1.00000
  Au2 Au 0.29961 0.55996 0.27530 1.00000
  Au3 Au 0.42082 0.69449 0.56423 1.00000
  Au4 Au 0.08495 0.96321 0.64630 1.00000
  Au5 Au 0.01387 0.92806 0.29841 1.00000
  Au6 Au 0.68668 0.26614 0.51013 1.00000
  Au7 Au 0.80357 0.41437 0.78553 1.00000
  Au8 Au 0.53390 0.72164 0.89923 1.00000
Get direct link