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PrPbF7

Alexandria ALEX

Alex-ID: agm024252173 · Space group: P2_1 (#4)

Basic Information

Formula
PrPbF7
Alex-ID
agm024252173
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
321.96
ų
Cell a
6.0341
Å
Cell b
6.3347
Å
Cell c
8.6295
Å
α angle
77.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPbF7
Pr
2.00 · 11.1%
Pb
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-3.2482
eV/atom
Corrected total energy
-95.3403
eV
Raw total energy
-95.3402
eV

Electronic Structure

Indirect band gap
2.8769
eV
Direct band gap
2.8769
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1449
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

PrPbF7

Computed at

2024-08-26 01:44:06.173230

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: agm024252173).

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 agm024252173
data_agm024252173
_cell_length_a     6.03412
_cell_length_b     6.33474
_cell_length_c     8.62947
_cell_angle_alpha  77.43771
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.96106
_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 0.75587 0.15688 0.30991 1.00000
  Pr2 Pr 0.25587 0.84312 0.69009 1.00000
  Pb1 Pb 0.76041 0.31129 0.77348 1.00000
  Pb2 Pb 0.26041 0.68871 0.22652 1.00000
  F1 F 0.47701 0.02051 0.48706 1.00000
  F2 F 0.97701 0.97949 0.51294 1.00000
  F3 F 0.47506 0.42421 0.23699 1.00000
  F4 F 0.97506 0.57579 0.76301 1.00000
  F5 F 0.75425 0.27021 0.02026 1.00000
  F6 F 0.25425 0.72979 0.97974 1.00000
  F7 F 0.99902 0.46302 0.24028 1.00000
  F8 F 0.49902 0.53698 0.75972 1.00000
  F9 F 0.54309 0.88968 0.20739 1.00000
  F10 F 0.04309 0.11032 0.79261 1.00000
  F11 F 0.53970 0.04894 0.79782 1.00000
  F12 F 0.03970 0.95106 0.20218 1.00000
  F13 F 0.75750 0.36882 0.52530 1.00000
  F14 F 0.25750 0.63118 0.47470 1.00000
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