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YZr2

Alexandria ALEX

Alex-ID: agm005509133 · Space group: Imma (#74)

Basic Information

Formula
YZr2
Alex-ID
agm005509133
Elements
2
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
322.37
ų
Cell a
5.4450
Å
Cell b
3.3191
Å
Cell c
17.8373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZr2
Y
4.00 · 33.3%
Zr
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3345
eV/atom
Formation energy
0.3345
eV/atom
Corrected total energy
-90.2235
eV
Raw total energy
-90.2235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
21.1792
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2_1941_spg74

Decomposition

Zr Y

Computed at

2023-05-05 23:18:40

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: agm005509133).

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 agm005509133
data_agm005509133
_cell_length_a     5.44502
_cell_length_b     3.31912
_cell_length_c     17.83725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.36635
_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 0.25000 0.61057 1.00000
  Y2 Y 0.00000 0.75000 0.38943 1.00000
  Y3 Y 0.50000 0.25000 0.88943 1.00000
  Y4 Y 0.50000 0.75000 0.11057 1.00000
  Zr1 Zr 0.00000 0.25000 0.06353 1.00000
  Zr2 Zr 0.00000 0.25000 0.22010 1.00000
  Zr3 Zr 0.00000 0.75000 0.77990 1.00000
  Zr4 Zr 0.00000 0.75000 0.93647 1.00000
  Zr5 Zr 0.50000 0.25000 0.27990 1.00000
  Zr6 Zr 0.50000 0.25000 0.43647 1.00000
  Zr7 Zr 0.50000 0.75000 0.56353 1.00000
  Zr8 Zr 0.50000 0.75000 0.72010 1.00000
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