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Y3Er3Al4

Alexandria ALEX

Alex-ID: agm005685301 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Y3Er3Al4
Alex-ID
agm005685301
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
262.95
ų
Cell a
4.3058
Å
Cell b
7.8147
Å
Cell c
7.8147
Å
α angle
89.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er3Al4
Y
3.00 · 30.0%
Er
3.00 · 30.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.3272
eV/atom
Corrected total energy
-51.3324
eV
Raw total energy
-51.3324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
11.7468
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

YErAl Er2Al YAl

Computed at

2023-06-29 08:01:20.804024

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: agm005685301).

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 agm005685301
data_agm005685301
_cell_length_a     4.30580
_cell_length_b     7.81470
_cell_length_c     7.81470
_cell_angle_alpha  89.88951
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.95278
_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 0.82497 0.17503 1.00000
  Y2 Y 0.50000 0.32440 0.32444 1.00000
  Y3 Y 0.50000 0.67556 0.67560 1.00000
  Er1 Er 0.00000 0.49912 0.99916 1.00000
  Er2 Er 0.00000 0.00084 0.50088 1.00000
  Er3 Er 0.50000 0.17500 0.82500 1.00000
  Al1 Al 0.00000 0.61938 0.38062 1.00000
  Al2 Al 0.00000 0.37948 0.62052 1.00000
  Al3 Al 0.00000 0.88137 0.88012 1.00000
  Al4 Al 0.00000 0.11988 0.11863 1.00000
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