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Er3(AlAu)2

Alexandria ALEX

Alex-ID: agm008915768 · Space group: C2/m (#12)

Basic Information

Formula
Er3(AlAu)2
Alex-ID
agm008915768
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.22
ų
Cell a
5.9181
Å
Cell b
5.9181
Å
Cell c
7.7504
Å
α angle
81.70
°
β angle
81.70
°
γ angle
35.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(AlAu)2
Er
3.00 · 42.9%
Al
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1933
eV/atom
Formation energy
-0.5402
eV/atom
Corrected total energy
-31.5157
eV
Raw total energy
-31.5157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_101_spg12

Decomposition

ErAl2 ErAu

Computed at

2024-06-28 14:09:53.025686

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: agm008915768).

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 agm008915768
data_agm008915768
_cell_length_a     5.91807
_cell_length_b     5.91807
_cell_length_c     7.75036
_cell_angle_alpha  81.69652
_cell_angle_beta   81.69652
_cell_angle_gamma  35.08444
_cell_volume       154.22207
_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 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.62611 0.62611 0.58044 1.00000
  Er3 Er 0.37389 0.37389 0.41956 1.00000
  Al1 Al 0.88013 0.88013 0.73830 1.00000
  Al2 Al 0.11987 0.11987 0.26170 1.00000
  Au1 Au 0.79474 0.79474 0.14133 1.00000
  Au2 Au 0.20526 0.20526 0.85867 1.00000
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