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Y2ErAu6

Alexandria ALEX

Alex-ID: agm005713596 · Space group: C2/m (#12)

Basic Information

Formula
Y2ErAu6
Alex-ID
agm005713596
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.88
ų
Cell a
5.2789
Å
Cell b
5.2534
Å
Cell c
8.4800
Å
α angle
71.96
°
β angle
80.98
°
γ angle
59.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ErAu6
Y
2.00 · 22.2%
Er
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.7989
eV/atom
Corrected total energy
-44.3435
eV
Raw total energy
-44.3435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2380_spg12

Decomposition

YErAu4 YAu2

Computed at

2023-07-10 13:46:26.411031

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: agm005713596).

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 agm005713596
data_agm005713596
_cell_length_a     5.27885
_cell_length_b     5.25335
_cell_length_c     8.48003
_cell_angle_alpha  71.95594
_cell_angle_beta   80.98475
_cell_angle_gamma  59.60979
_cell_volume       192.87714
_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
  Y1 Y 0.50000 0.83488 0.83024 1.00000
  Y2 Y 0.50000 0.16512 0.16976 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.16669 0.83458 0.17029 1.00000
  Au2 Au 0.83331 0.49513 0.17029 1.00000
  Au3 Au 0.83331 0.16542 0.82971 1.00000
  Au4 Au 0.16669 0.50487 0.82971 1.00000
  Au5 Au 0.32710 0.33008 0.50000 1.00000
  Au6 Au 0.67290 0.66992 0.50000 1.00000
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