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ZrPPb2

Alexandria ALEX

Alex-ID: agm002874751 · Space group: I-42d (#122)

Basic Information

Formula
ZrPPb2
Alex-ID
agm002874751
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
239.42
ų
Cell a
9.7492
Å
Cell b
9.7492
Å
Cell c
7.3395
Å
α angle
48.38
°
β angle
48.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPPb2
Pb
4.00 · 50.0%
P
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8833
eV/atom
Formation energy
0.1956
eV/atom
Corrected total energy
-41.1847
eV
Raw total energy
-41.1847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

ZrP Pb

Computed at

2016-12-28 02:59:58

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: agm002874751).

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 agm002874751
data_agm002874751
_cell_length_a     9.74919
_cell_length_b     9.74919
_cell_length_c     7.33952
_cell_angle_alpha  48.38227
_cell_angle_beta   48.38227
_cell_angle_gamma  90.00000
_cell_volume       239.41892
_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
  Pb1 Pb 0.50492 0.12500 0.25000 1.00000
  Pb2 Pb 0.24508 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.49508 0.75000 1.00000
  Pb4 Pb 0.87500 0.75492 0.75000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
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