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ErAl2Au3

Alexandria ALEX

Alex-ID: agm005671332 · Space group: C2/m (#12)

Basic Information

Formula
ErAl2Au3
Alex-ID
agm005671332
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.06
ų
Cell a
4.2122
Å
Cell b
8.7351
Å
Cell c
10.3344
Å
α angle
107.89
°
β angle
90.00
°
γ angle
103.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAl2Au3
Er
3.00 · 16.7%
Al
6.00 · 33.3%
Au
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.5961
eV/atom
Corrected total energy
-76.3880
eV
Raw total energy
-76.3880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
6.6258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

ErAu2 Al2Au

Computed at

2023-08-07 03:07:34.890342

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: agm005671332).

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 agm005671332
data_agm005671332
_cell_length_a     4.21221
_cell_length_b     8.73507
_cell_length_c     10.33437
_cell_angle_alpha  107.88648
_cell_angle_beta   90.00000
_cell_angle_gamma  103.95202
_cell_volume       350.05768
_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 0.15382 0.30764 0.68921 1.00000
  Er2 Er 0.84618 0.69236 0.31079 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.19952 0.39905 0.12397 1.00000
  Al2 Al 0.80048 0.60095 0.87603 1.00000
  Al3 Al 0.46509 0.93019 0.22453 1.00000
  Al4 Al 0.53491 0.06981 0.77547 1.00000
  Al5 Al 0.36200 0.72399 0.55767 1.00000
  Al6 Al 0.63800 0.27601 0.44233 1.00000
  Au1 Au 0.03994 0.07987 0.33187 1.00000
  Au2 Au 0.96006 0.92013 0.66813 1.00000
  Au3 Au 0.22305 0.44609 0.37995 1.00000
  Au4 Au 0.77695 0.55391 0.62005 1.00000
  Au5 Au 0.61318 0.22636 0.17554 1.00000
  Au6 Au 0.38682 0.77364 0.82446 1.00000
  Au7 Au 0.50000 0.00000 0.50000 1.00000
  Au8 Au 0.32594 0.65188 0.04940 1.00000
  Au9 Au 0.67406 0.34812 0.95060 1.00000
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