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PmPr3Pb5

Alexandria ALEX

Alex-ID: agm003565786 · Space group: P6_3/mcm (#193)

Basic Information

Formula
PmPr3Pb5
Alex-ID
agm003565786
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
558.20
ų
Cell a
6.6737
Å
Cell b
9.8276
Å
Cell c
9.8276
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr3Pb5
Pm
2.00 · 11.1%
Pr
6.00 · 33.3%
Pb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-0.4808
eV/atom
Corrected total energy
-83.9427
eV
Raw total energy
-83.9427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5907
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Pm5Pb4 Pr3Pb4 PmPb2

Computed at

2022-03-25 04:06:40.678063

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: agm003565786).

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 agm003565786
data_agm003565786
_cell_length_a     6.67366
_cell_length_b     9.82757
_cell_length_c     9.82757
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       558.19627
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.75000 0.37985 0.00000 1.00000
  Pr2 Pr 0.75000 0.62015 0.62015 1.00000
  Pr3 Pr 0.75000 0.00000 0.37985 1.00000
  Pr4 Pr 0.25000 0.62015 0.00000 1.00000
  Pr5 Pr 0.25000 0.37985 0.37985 1.00000
  Pr6 Pr 0.25000 0.00000 0.62015 1.00000
  Pb1 Pb 0.00000 0.33333 0.66667 1.00000
  Pb2 Pb 0.50000 0.66667 0.33333 1.00000
  Pb3 Pb 0.00000 0.66667 0.33333 1.00000
  Pb4 Pb 0.50000 0.33333 0.66667 1.00000
  Pb5 Pb 0.75000 0.71186 0.00000 1.00000
  Pb6 Pb 0.75000 0.28814 0.28814 1.00000
  Pb7 Pb 0.75000 0.00000 0.71186 1.00000
  Pb8 Pb 0.25000 0.28814 0.00000 1.00000
  Pb9 Pb 0.25000 0.71186 0.71186 1.00000
  Pb10 Pb 0.25000 0.00000 0.28814 1.00000
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