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ErAl5Au7

Alexandria ALEX

Alex-ID: agm003679943 · Space group: Imm2 (#44)

Basic Information

Formula
ErAl5Au7
Alex-ID
agm003679943
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
232.43
ų
Cell a
5.5481
Å
Cell b
7.0433
Å
Cell c
7.0433
Å
α angle
82.55
°
β angle
66.81
°
γ angle
66.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAl5Au7
Er
1.00 · 7.7%
Al
5.00 · 38.5%
Au
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.4775
eV/atom
Corrected total energy
-52.4392
eV
Raw total energy
-52.4392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

Er2(AlAu3)3 AlAu Al2Au

Computed at

2022-04-10 05:43:24.723380

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: agm003679943).

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 agm003679943
data_agm003679943
_cell_length_a     5.54807
_cell_length_b     7.04332
_cell_length_c     7.04332
_cell_angle_alpha  82.54734
_cell_angle_beta   66.80554
_cell_angle_gamma  66.80554
_cell_volume       232.43151
_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 0.99443 0.00557 0.00557 1.00000
  Al1 Al 0.49750 0.00399 0.49068 1.00000
  Al2 Al 0.00783 0.00399 0.49068 1.00000
  Al3 Al 0.49750 0.49068 0.00399 1.00000
  Al4 Al 0.00783 0.49068 0.00399 1.00000
  Al5 Al 0.74170 0.75830 0.75830 1.00000
  Au1 Au 0.66882 0.33118 0.33118 1.00000
  Au2 Au 0.31011 0.68989 0.68989 1.00000
  Au3 Au 0.98628 0.34492 0.68252 1.00000
  Au4 Au 0.98628 0.68252 0.34492 1.00000
  Au5 Au 0.26682 0.23318 0.23318 1.00000
  Au6 Au 0.51745 0.79359 0.17152 1.00000
  Au7 Au 0.51745 0.17152 0.79359 1.00000
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