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Be3InAu3

Alexandria ALEX

Alex-ID: agm005404107 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Be3InAu3
Alex-ID
agm005404107
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
264.46
ų
Cell a
6.4188
Å
Cell b
6.4188
Å
Cell c
6.4188
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3InAu3
Be
6.00 · 42.9%
Au
6.00 · 42.9%
In
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3357
eV/atom
Formation energy
0.1860
eV/atom
Corrected total energy
-44.9560
eV
Raw total energy
-44.9560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Be5Au In2Au BeAu

Computed at

2022-10-02 21:08:41

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: agm005404107).

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 agm005404107
data_agm005404107
_cell_length_a     6.41879
_cell_length_b     6.41879
_cell_length_c     6.41879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.45996
_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 0.25000 0.00000 0.50000 1.00000
  Be2 Be 0.00000 0.50000 0.25000 1.00000
  Be3 Be 0.50000 0.75000 0.00000 1.00000
  Be4 Be 0.75000 0.00000 0.50000 1.00000
  Be5 Be 0.00000 0.50000 0.75000 1.00000
  Be6 Be 0.50000 0.25000 0.00000 1.00000
  Au1 Au 0.00000 0.25000 0.50000 1.00000
  Au2 Au 0.00000 0.75000 0.50000 1.00000
  Au3 Au 0.50000 0.00000 0.75000 1.00000
  Au4 Au 0.75000 0.50000 0.00000 1.00000
  Au5 Au 0.50000 0.00000 0.25000 1.00000
  Au6 Au 0.25000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
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