Navigation

HEAS Data Platform · Materials Science Database

Y4InAu

Alexandria ALEX

Alex-ID: agm003744516 · Space group: P2_1/c (#14)

Basic Information

Formula
Y4InAu
Alex-ID
agm003744516
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
383.07
ų
Cell a
7.0454
Å
Cell b
7.3100
Å
Cell c
7.4451
Å
α angle
90.00
°
β angle
92.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4InAu
Y
8.00 · 66.7%
In
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2623
eV/atom
Formation energy
-0.2544
eV/atom
Corrected total energy
-66.8512
eV
Raw total energy
-66.8512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
13.3902
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC4_116_spg14

Decomposition

Y2Au Y2In

Computed at

2022-04-19 09:23:57.439550

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: agm003744516).

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 agm003744516
data_agm003744516
_cell_length_a     7.04544
_cell_length_b     7.31002
_cell_length_c     7.44512
_cell_angle_alpha  90.00000
_cell_angle_beta   92.51169
_cell_angle_gamma  90.00000
_cell_volume       383.07242
_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 0.87375 0.64772 0.16793 1.00000
  Y2 Y 0.62625 0.14772 0.83207 1.00000
  Y3 Y 0.32754 0.33601 0.34527 1.00000
  Y4 Y 0.17246 0.83601 0.65473 1.00000
  Y5 Y 0.12625 0.35228 0.83207 1.00000
  Y6 Y 0.37375 0.85228 0.16793 1.00000
  Y7 Y 0.67246 0.66399 0.65473 1.00000
  Y8 Y 0.82754 0.16399 0.34527 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
Get direct link