Navigation

HEAS Data Platform · Materials Science Database

Er(AlAu2)4

Alexandria ALEX

Alex-ID: agm003671083 · Space group: R-3m (#166)

Basic Information

Formula
Er(AlAu2)4
Alex-ID
agm003671083
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
259.76
ų
Cell a
7.3713
Å
Cell b
7.3713
Å
Cell c
7.3713
Å
α angle
56.42
°
β angle
56.42
°
γ angle
56.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(AlAu2)4
Er
1.00 · 7.7%
Al
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.3040
eV/atom
Formation energy
-0.1864
eV/atom
Corrected total energy
-48.1876
eV
Raw total energy
-48.1876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_0_spg166

Decomposition

Er2(AlAu3)3 AlAu AlAu2

Computed at

2022-04-20 20:32:01.813351

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: agm003671083).

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 agm003671083
data_agm003671083
_cell_length_a     7.37127
_cell_length_b     7.37127
_cell_length_c     7.37127
_cell_angle_alpha  56.41847
_cell_angle_beta   56.41847
_cell_angle_gamma  56.41847
_cell_volume       259.75836
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.50000 0.50000 1.00000
  Al4 Al 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.83364 0.25872 0.25872 1.00000
  Au2 Au 0.25872 0.25872 0.83364 1.00000
  Au3 Au 0.25872 0.83364 0.25872 1.00000
  Au4 Au 0.24930 0.24930 0.24930 1.00000
  Au5 Au 0.75070 0.75070 0.75070 1.00000
  Au6 Au 0.74128 0.74128 0.16636 1.00000
  Au7 Au 0.74128 0.16636 0.74128 1.00000
  Au8 Au 0.16636 0.74128 0.74128 1.00000
Get direct link