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Pr3Mg3IrPb2

Alexandria ALEX

Alex-ID: agm033377692 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pr3Mg3IrPb2
Alex-ID
agm033377692
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
238.65
ų
Cell a
7.6499
Å
Cell b
7.6499
Å
Cell c
4.7088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Mg3IrPb2
Pr
3.00 · 33.3%
Mg
3.00 · 33.3%
Ir
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5324
eV/atom
Corrected total energy
-40.2048
eV
Raw total energy
-40.2048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_47_spg189

Decomposition

Pr3Mg3IrPb2

Computed at

2025-01-18 12:25:31

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: agm033377692).

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 agm033377692
data_agm033377692
_cell_length_a     7.64995
_cell_length_b     7.64995
_cell_length_c     4.70885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       238.65054
_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 0.61516 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.61516 0.50000 1.00000
  Pr3 Pr 0.38484 0.38484 0.50000 1.00000
  Mg1 Mg 0.77717 0.77717 0.00000 1.00000
  Mg2 Mg 0.00000 0.22283 0.00000 1.00000
  Mg3 Mg 0.22283 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.66667 0.33333 0.00000 1.00000
  Pb2 Pb 0.33333 0.66667 0.00000 1.00000
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