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YErAu

Alexandria ALEX

Alex-ID: agm005669950 · Space group: P2_1/m (#11)

Basic Information

Formula
YErAu
Alex-ID
agm005669950
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
479.74
ų
Cell a
3.8426
Å
Cell b
8.1969
Å
Cell c
15.2386
Å
α angle
88.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YErAu
Y
6.00 · 33.3%
Er
6.00 · 33.3%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.5743
eV/atom
Corrected total energy
-96.1573
eV
Raw total energy
-96.1573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

YErAu

Computed at

2023-06-18 17:04:07.639592

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: agm005669950).

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 agm005669950
data_agm005669950
_cell_length_a     3.84259
_cell_length_b     8.19694
_cell_length_c     15.23865
_cell_angle_alpha  88.17722
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       479.73615
_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 0.75000 0.54094 0.38530 1.00000
  Y2 Y 0.25000 0.01581 0.70653 1.00000
  Y3 Y 0.75000 0.98419 0.29347 1.00000
  Y4 Y 0.75000 0.65264 0.08244 1.00000
  Y5 Y 0.25000 0.45906 0.61470 1.00000
  Y6 Y 0.25000 0.34736 0.91756 1.00000
  Er1 Er 0.25000 0.01792 0.09050 1.00000
  Er2 Er 0.25000 0.84028 0.48101 1.00000
  Er3 Er 0.75000 0.63657 0.78679 1.00000
  Er4 Er 0.75000 0.15972 0.51899 1.00000
  Er5 Er 0.25000 0.36343 0.21321 1.00000
  Er6 Er 0.75000 0.98208 0.90950 1.00000
  Au1 Au 0.25000 0.71939 0.92764 1.00000
  Au2 Au 0.75000 0.28266 0.75336 1.00000
  Au3 Au 0.75000 0.76730 0.61259 1.00000
  Au4 Au 0.75000 0.28061 0.07236 1.00000
  Au5 Au 0.25000 0.23270 0.38741 1.00000
  Au6 Au 0.25000 0.71734 0.24664 1.00000
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