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Er(AlAu)2

Alexandria ALEX

Alex-ID: agm045800845 · Space group: I4/mmm (#139)

Basic Information

Formula
Er(AlAu)2
Alex-ID
agm045800845
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
99.08
ų
Cell a
6.5852
Å
Cell b
6.5852
Å
Cell c
6.5852
Å
α angle
143.79
°
β angle
143.79
°
γ angle
52.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(AlAu)2
Er
1.00 · 20.0%
Al
2.00 · 40.0%
Au
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.6775
eV/atom
Corrected total energy
-21.9961
eV
Raw total energy
-21.9961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Er(AlAu)2

Computed at

2024-12-30 20:29:12

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: agm045800845).

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 agm045800845
data_agm045800845
_cell_length_a     6.58518
_cell_length_b     6.58518
_cell_length_c     6.58518
_cell_angle_alpha  143.79033
_cell_angle_beta   143.79033
_cell_angle_gamma  52.14094
_cell_volume       99.08410
_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 0.75000 0.25000 0.50000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.61578 0.61578 0.00000 1.00000
  Au2 Au 0.38422 0.38422 0.00000 1.00000
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