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Y5Zr4

Alexandria ALEX

Alex-ID: agm005504767 · Space group: I4/mmm (#139)

Basic Information

Formula
Y5Zr4
Alex-ID
agm005504767
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
249.28
ų
Cell a
7.6346
Å
Cell b
7.6346
Å
Cell c
7.6346
Å
α angle
95.51
°
β angle
95.51
°
γ angle
143.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Zr4
Y
5.00 · 55.6%
Zr
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
0.0998
eV/atom
Corrected total energy
-65.6094
eV
Raw total energy
-65.6094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Zr Y

Computed at

2023-03-19 16:00:11.003598

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: agm005504767).

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 agm005504767
data_agm005504767
_cell_length_a     7.63464
_cell_length_b     7.63464
_cell_length_c     7.63464
_cell_angle_alpha  95.50830
_cell_angle_beta   95.50830
_cell_angle_gamma  143.90294
_cell_volume       249.27716
_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 0.00000 1.00000
  Y2 Y 0.67099 0.32901 0.00000 1.00000
  Y3 Y 0.67099 0.67099 0.34198 1.00000
  Y4 Y 0.32901 0.32901 0.65802 1.00000
  Y5 Y 0.32901 0.67099 0.00000 1.00000
  Zr1 Zr 0.00000 0.35007 0.35007 1.00000
  Zr2 Zr 0.00000 0.64993 0.64993 1.00000
  Zr3 Zr 0.64993 0.00000 0.64993 1.00000
  Zr4 Zr 0.35007 0.00000 0.35007 1.00000
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