Navigation

HEAS Data Platform · Materials Science Database

Y(BeAu3)2

Alexandria ALEX

Alex-ID: agm005657208 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Y(BeAu3)2
Alex-ID
agm005657208
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
168.66
ų
Cell a
4.1883
Å
Cell b
6.9406
Å
Cell c
6.9406
Å
α angle
62.11
°
β angle
73.85
°
γ angle
73.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(BeAu3)2
Y
1.00 · 11.1%
Be
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
-0.2321
eV/atom
Corrected total energy
-35.6684
eV
Raw total energy
-35.6684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_826_spg71

Decomposition

Be3Au5 BeAu YAu3

Computed at

2023-07-06 11:44:21.526282

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: agm005657208).

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 agm005657208
data_agm005657208
_cell_length_a     4.18827
_cell_length_b     6.94061
_cell_length_c     6.94061
_cell_angle_alpha  62.10806
_cell_angle_beta   73.84958
_cell_angle_gamma  73.84957
_cell_volume       168.65828
_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
  Y1 Y 0.99999 0.00000 0.00000 1.00000
  Be1 Be 0.30515 0.69158 0.69158 1.00000
  Be2 Be 0.69485 0.30842 0.30842 1.00000
  Au1 Au 0.18087 0.12617 0.51724 1.00000
  Au2 Au 0.81913 0.87383 0.48276 1.00000
  Au3 Au 0.81913 0.48276 0.87383 1.00000
  Au4 Au 0.50000 0.70039 0.29961 1.00000
  Au5 Au 0.50000 0.29961 0.70039 1.00000
  Au6 Au 0.18087 0.51724 0.12617 1.00000
Get direct link