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LaYZr2

Alexandria ALEX

Alex-ID: agm004428487 · Space group: I-4m2 (#119)

Basic Information

Formula
LaYZr2
Alex-ID
agm004428487
Elements
3
Sites
4
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
110.89
ų
Cell a
5.8114
Å
Cell b
5.8114
Å
Cell c
5.8114
Å
α angle
130.53
°
β angle
130.47
°
γ angle
72.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaYZr2
La
1.00 · 25.0%
Y
1.00 · 25.0%
Zr
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1801
eV/atom
Formation energy
0.1747
eV/atom
Corrected total energy
-27.7880
eV
Raw total energy
-27.7880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
5.9666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7018_spg12

Decomposition

La7Y LaY2 Zr

Computed at

2023-02-26 17:42:39.982813

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: agm004428487).

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 agm004428487
data_agm004428487
_cell_length_a     5.81143
_cell_length_b     5.81143
_cell_length_c     5.81143
_cell_angle_alpha  130.52856
_cell_angle_beta   130.47383
_cell_angle_gamma  72.60678
_cell_volume       110.88912
_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
  La1 La 0.50021 0.50021 0.00000 1.00000
  Y1 Y 0.24987 0.74987 0.50000 1.00000
  Zr1 Zr 0.99964 0.99964 1.00000 1.00000
  Zr2 Zr 0.75028 0.25028 0.50000 1.00000
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