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PrZrPb

Alexandria ALEX

Alex-ID: agm005689053 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
PrZrPb
Alex-ID
agm005689053
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
172.76
ų
Cell a
4.4407
Å
Cell b
4.4407
Å
Cell c
9.3065
Å
α angle
103.80
°
β angle
103.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZrPb
Pr
2.00 · 33.3%
Zr
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.3672
eV/atom
Corrected total energy
-36.2843
eV
Raw total energy
-36.2843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8256
Total magnetisation
1.3871
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Zr2Pb Pr4Pb3 Zr

Computed at

2023-06-18 15:23:45.113229

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: agm005689053).

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 agm005689053
data_agm005689053
_cell_length_a     4.44068
_cell_length_b     4.44068
_cell_length_c     9.30646
_cell_angle_alpha  103.80275
_cell_angle_beta   103.80280
_cell_angle_gamma  89.99999
_cell_volume       172.75800
_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
  Pr1 Pr 0.67705 0.67705 0.35410 1.00000
  Pr2 Pr 0.32295 0.32295 0.64590 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.12681 0.12681 0.25362 1.00000
  Pb2 Pb 0.87319 0.87319 0.74638 1.00000
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