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Y4ZrAl5

Alexandria ALEX

Alex-ID: agm006114059 · Space group: P4/mmm (#123)

Basic Information

Formula
Y4ZrAl5
Alex-ID
agm006114059
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
226.35
ų
Cell a
3.6083
Å
Cell b
3.6083
Å
Cell c
17.3847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4ZrAl5
Y
4.00 · 40.0%
Zr
1.00 · 10.0%
Al
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.3932
eV/atom
Corrected total energy
-57.0601
eV
Raw total energy
-57.0601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7382
Total magnetisation
0.4496
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

Zr4Al3 YAl2 YAl

Computed at

2023-10-10 16:31:33

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: agm006114059).

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 agm006114059
data_agm006114059
_cell_length_a     3.60830
_cell_length_b     3.60830
_cell_length_c     17.38469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.34524
_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 0.00000 0.19009 1.00000
  Y2 Y 0.00000 0.00000 0.39618 1.00000
  Y3 Y 0.00000 0.00000 0.60382 1.00000
  Y4 Y 0.00000 0.00000 0.80991 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.08189 1.00000
  Al2 Al 0.50000 0.50000 0.29307 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Al4 Al 0.50000 0.50000 0.70693 1.00000
  Al5 Al 0.50000 0.50000 0.91811 1.00000
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