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Pr3(MgPb2)2

Alexandria ALEX

Alex-ID: agm005687778 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(MgPb2)2
Alex-ID
agm005687778
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.52
ų
Cell a
4.8208
Å
Cell b
7.2667
Å
Cell c
8.7007
Å
α angle
110.11
°
β angle
106.04
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(MgPb2)2
Pr
3.00 · 33.3%
Mg
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.4228
eV/atom
Corrected total energy
-36.1795
eV
Raw total energy
-36.1795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1060_spg2

Decomposition

PrMgPb2 PrMgPb Pr3Pb4

Computed at

2023-06-27 10:17:36.787578

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: agm005687778).

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 agm005687778
data_agm005687778
_cell_length_a     4.82084
_cell_length_b     7.26674
_cell_length_c     8.70070
_cell_angle_alpha  110.10989
_cell_angle_beta   106.04119
_cell_angle_gamma  90.04381
_cell_volume       273.52098
_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 0.13070 0.61172 0.26181 1.00000
  Pr2 Pr 0.86930 0.38828 0.73819 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66924 0.99495 0.33748 1.00000
  Mg2 Mg 0.33076 0.00505 0.66252 1.00000
  Pb1 Pb 0.48664 0.69711 0.97341 1.00000
  Pb2 Pb 0.21596 0.24890 0.43059 1.00000
  Pb3 Pb 0.51336 0.30289 0.02659 1.00000
  Pb4 Pb 0.78404 0.75110 0.56941 1.00000
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