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Pr7DyPb4

Alexandria ALEX

Alex-ID: agm003669332 · Space group: C2/m (#12)

Basic Information

Formula
Pr7DyPb4
Alex-ID
agm003669332
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.12
ų
Cell a
6.0269
Å
Cell b
9.7652
Å
Cell c
7.9012
Å
α angle
78.50
°
β angle
67.58
°
γ angle
72.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7DyPb4
Pr
7.00 · 58.3%
Dy
1.00 · 8.3%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3067
eV/atom
Formation energy
-0.1701
eV/atom
Corrected total energy
-54.9653
eV
Raw total energy
-54.9653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
11.0800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pr3Dy2Pb3 Pr Pr5Pb3

Computed at

2022-04-20 13:23:04.217519

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: agm003669332).

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 agm003669332
data_agm003669332
_cell_length_a     6.02691
_cell_length_b     9.76524
_cell_length_c     7.90123
_cell_angle_alpha  78.49855
_cell_angle_beta   67.58015
_cell_angle_gamma  72.02573
_cell_volume       407.12334
_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 0.79173 0.89233 0.52421 1.00000
  Pr2 Pr 0.20827 0.10767 0.47579 1.00000
  Pr3 Pr 0.05353 0.63014 0.26279 1.00000
  Pr4 Pr 0.94647 0.36986 0.73721 1.00000
  Pr5 Pr 0.30524 0.61912 0.77040 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.69476 0.38088 0.22960 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.56452 0.23971 0.63125 1.00000
  Pb2 Pb 0.43548 0.76029 0.36875 1.00000
  Pb3 Pb 0.70130 0.67142 0.92597 1.00000
  Pb4 Pb 0.29870 0.32858 0.07403 1.00000
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