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Y8Er2Al

Alexandria ALEX

Alex-ID: agm003528124 · Space group: C2/m (#12)

Basic Information

Formula
Y8Er2Al
Alex-ID
agm003528124
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.43
ų
Cell a
5.4897
Å
Cell b
6.4252
Å
Cell c
9.9749
Å
α angle
86.16
°
β angle
105.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Er2Al
Y
8.00 · 72.7%
Er
2.00 · 18.2%
Al
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.0470
eV/atom
Corrected total energy
-65.0928
eV
Raw total energy
-65.0928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5237
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C8_306_spg12

Decomposition

YEr5 Y5Er Y2Al

Computed at

2022-03-13 17:29:32.496434

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: agm003528124).

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 agm003528124
data_agm003528124
_cell_length_a     5.48966
_cell_length_b     6.42515
_cell_length_c     9.97493
_cell_angle_alpha  86.15984
_cell_angle_beta   105.97233
_cell_angle_gamma  90.00000
_cell_volume       337.43052
_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 0.42202 0.60348 0.84405 1.00000
  Y2 Y 0.65803 0.87640 0.31607 1.00000
  Y3 Y 0.84429 0.80922 0.68859 1.00000
  Y4 Y 0.95701 0.25278 0.91402 1.00000
  Y5 Y 0.15571 0.19078 0.31141 1.00000
  Y6 Y 0.34197 0.12360 0.68393 1.00000
  Y7 Y 0.57798 0.39652 0.15595 1.00000
  Y8 Y 0.04299 0.74722 0.08598 1.00000
  Er1 Er 0.75862 0.33550 0.51723 1.00000
  Er2 Er 0.24138 0.66450 0.48277 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
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