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Pr7Ag4Pb

Alexandria ALEX

Alex-ID: agm003666858 · Space group: C2/m (#12)

Basic Information

Formula
Pr7Ag4Pb
Alex-ID
agm003666858
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.41
ų
Cell a
5.9733
Å
Cell b
9.0175
Å
Cell c
8.0092
Å
α angle
67.34
°
β angle
68.11
°
γ angle
70.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Ag4Pb
Pr
7.00 · 58.3%
Ag
4.00 · 33.3%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1705
eV/atom
Formation energy
-0.1112
eV/atom
Corrected total energy
-49.9349
eV
Raw total energy
-49.9349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Pr5Pb3 Pr PrAg

Computed at

2022-04-08 14:45:22.172869

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: agm003666858).

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 agm003666858
data_agm003666858
_cell_length_a     5.97327
_cell_length_b     9.01752
_cell_length_c     8.00917
_cell_angle_alpha  67.33616
_cell_angle_beta   68.10532
_cell_angle_gamma  70.65815
_cell_volume       360.41274
_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 0.81648 0.88734 0.47970 1.00000
  Pr2 Pr 0.18352 0.11266 0.52030 1.00000
  Pr3 Pr 0.07499 0.59457 0.25545 1.00000
  Pr4 Pr 0.92501 0.40543 0.74455 1.00000
  Pr5 Pr 0.27581 0.68908 0.75931 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.72419 0.31092 0.24069 1.00000
  Ag1 Ag 0.51910 0.32198 0.63982 1.00000
  Ag2 Ag 0.48090 0.67802 0.36018 1.00000
  Ag3 Ag 0.68999 0.65830 0.96171 1.00000
  Ag4 Ag 0.31001 0.34170 0.03829 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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