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ErAl2Au

Alexandria ALEX

Alex-ID: agm005681176 · Space group: P2_1/c (#14)

Basic Information

Formula
ErAl2Au
Alex-ID
agm005681176
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
317.92
ų
Cell a
5.8868
Å
Cell b
6.9172
Å
Cell c
7.8287
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAl2Au
Er
4.00 · 25.0%
Al
8.00 · 50.0%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.6051
eV/atom
Corrected total energy
-71.0076
eV
Raw total energy
-71.0076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0493
eV
DOS at Fermi level
7.4362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7785_spg62

Decomposition

Er3Al7Au4 ErAlAu ErAl2

Computed at

2023-07-11 18:23:20.928706

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: agm005681176).

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 agm005681176
data_agm005681176
_cell_length_a     5.88683
_cell_length_b     6.91723
_cell_length_c     7.82873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  94.23491
_cell_volume       317.91999
_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 0.88116 0.24339 0.52807 1.00000
  Er2 Er 0.61884 0.25661 0.02807 1.00000
  Er3 Er 0.11884 0.75661 0.47193 1.00000
  Er4 Er 0.38116 0.74339 0.97193 1.00000
  Al1 Al 0.05452 0.05027 0.16499 1.00000
  Al2 Al 0.44548 0.44973 0.66499 1.00000
  Al3 Al 0.94548 0.94973 0.83501 1.00000
  Al4 Al 0.55452 0.55027 0.33501 1.00000
  Al5 Al 0.38272 0.17562 0.39320 1.00000
  Al6 Al 0.11728 0.32438 0.89320 1.00000
  Al7 Al 0.61728 0.82438 0.60680 1.00000
  Al8 Al 0.88272 0.67562 0.10680 1.00000
  Au1 Au 0.65796 0.92621 0.28889 1.00000
  Au2 Au 0.84204 0.57379 0.78889 1.00000
  Au3 Au 0.34204 0.07379 0.71111 1.00000
  Au4 Au 0.15796 0.42621 0.21111 1.00000
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