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Y2Zr2Pb3

Alexandria ALEX

Alex-ID: agm010035694 · Space group: R-3m (#166)

Basic Information

Formula
Y2Zr2Pb3
Alex-ID
agm010035694
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.79
ų
Cell a
5.1158
Å
Cell b
5.1158
Å
Cell c
8.7972
Å
α angle
73.09
°
β angle
73.09
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Zr2Pb3
Y
2.00 · 28.6%
Zr
2.00 · 28.6%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1995
eV/atom
Formation energy
-0.2440
eV/atom
Corrected total energy
-42.8551
eV
Raw total energy
-42.8551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
5.7206
Total magnetisation
1.5835
μB

Additional Information

Prototype ID

A2B2C3_261_spg12

Decomposition

Zr5Pb3 Y4Zr2Pb5 YZr2Pb

Computed at

2024-04-20 18:50:19.069422

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: agm010035694).

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 agm010035694
data_agm010035694
_cell_length_a     5.11582
_cell_length_b     5.11582
_cell_length_c     8.79720
_cell_angle_alpha  73.09242
_cell_angle_beta   73.09242
_cell_angle_gamma  59.98919
_cell_volume       187.79221
_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 0.28322 0.28322 0.15028 1.00000
  Y2 Y 0.71678 0.71678 0.84972 1.00000
  Zr1 Zr 0.85380 0.85380 0.43935 1.00000
  Zr2 Zr 0.14620 0.14620 0.56065 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.43702 0.43702 0.68873 1.00000
  Pb3 Pb 0.56298 0.56298 0.31127 1.00000
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