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Y3ErAl2

Alexandria ALEX

Alex-ID: agm005608064 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Y3ErAl2
Alex-ID
agm005608064
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
316.53
ų
Cell a
5.1028
Å
Cell b
6.5564
Å
Cell c
9.4610
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ErAl2
Y
6.00 · 50.0%
Er
2.00 · 16.7%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.3118
eV/atom
Corrected total energy
-66.6274
eV
Raw total energy
-66.6274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.9036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

YErAl Y2Al

Computed at

2023-08-07 03:26:34.391634

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: agm005608064).

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 agm005608064
data_agm005608064
_cell_length_a     5.10284
_cell_length_b     6.55645
_cell_length_c     9.46105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.53315
_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 0.00000 0.47324 0.95934 1.00000
  Y2 Y 0.00000 0.97324 0.04066 1.00000
  Y3 Y 0.50000 0.68690 0.17842 1.00000
  Y4 Y 0.50000 0.18690 0.82158 1.00000
  Y5 Y 0.00000 0.31252 0.32502 1.00000
  Y6 Y 0.00000 0.81252 0.67498 1.00000
  Er1 Er 0.50000 0.52635 0.54131 1.00000
  Er2 Er 0.50000 0.02635 0.45869 1.00000
  Al1 Al 0.50000 0.70742 0.85282 1.00000
  Al2 Al 0.50000 0.20742 0.14718 1.00000
  Al3 Al 0.00000 0.29357 0.64702 1.00000
  Al4 Al 0.00000 0.79357 0.35298 1.00000
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