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PmPr7Pb4

Alexandria ALEX

Alex-ID: agm003669331 · Space group: C2/m (#12)

Basic Information

Formula
PmPr7Pb4
Alex-ID
agm003669331
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.53
ų
Cell a
6.0297
Å
Cell b
9.8916
Å
Cell c
7.8358
Å
α angle
79.18
°
β angle
67.37
°
γ angle
72.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr7Pb4
Pm
1.00 · 8.3%
Pr
7.00 · 58.3%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2991
eV/atom
Formation energy
-0.1783
eV/atom
Corrected total energy
-55.2115
eV
Raw total energy
-55.2115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
12.1680
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pm2(PrPb)3 Pr5Pb3 Pr

Computed at

2022-04-27 18:57:17.848271

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: agm003669331).

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 agm003669331
data_agm003669331
_cell_length_a     6.02972
_cell_length_b     9.89163
_cell_length_c     7.83580
_cell_angle_alpha  79.18199
_cell_angle_beta   67.37149
_cell_angle_gamma  72.25453
_cell_volume       409.53367
_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
  Pr1 Pr 0.79104 0.89066 0.52725 1.00000
  Pr2 Pr 0.20896 0.10934 0.47275 1.00000
  Pr3 Pr 0.05256 0.63087 0.26400 1.00000
  Pr4 Pr 0.94744 0.36913 0.73600 1.00000
  Pr5 Pr 0.31395 0.60617 0.76593 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.68605 0.39383 0.23407 1.00000
  Pb1 Pb 0.56786 0.23537 0.62891 1.00000
  Pb2 Pb 0.43214 0.76463 0.37109 1.00000
  Pb3 Pb 0.70257 0.67264 0.92223 1.00000
  Pb4 Pb 0.29743 0.32736 0.07777 1.00000
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