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YPbF7

Alexandria ALEX

Alex-ID: agm024119971 · Space group: P2_1 (#4)

Basic Information

Formula
YPbF7
Alex-ID
agm024119971
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
293.69
ų
Cell a
5.8685
Å
Cell b
6.1130
Å
Cell c
8.4115
Å
α angle
76.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPbF7
Y
2.00 · 11.1%
Pb
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2495
eV/atom
Corrected total energy
-98.7218
eV
Raw total energy
-98.7218
eV

Electronic Structure

Indirect band gap
2.7103
eV
Direct band gap
2.7103
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1281
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

YPbF7

Computed at

2024-08-26 01:25:28.013924

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: agm024119971).

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 agm024119971
data_agm024119971
_cell_length_a     5.86845
_cell_length_b     6.11300
_cell_length_c     8.41150
_cell_angle_alpha  76.72599
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.69076
_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
  Y1 Y 0.75882 0.65212 0.81226 1.00000
  Y2 Y 0.25882 0.34788 0.18774 1.00000
  Pb1 Pb 0.75999 0.81518 0.27253 1.00000
  Pb2 Pb 0.25999 0.18482 0.72747 1.00000
  F1 F 0.50577 0.49159 0.99652 1.00000
  F2 F 0.00577 0.50841 0.00348 1.00000
  F3 F 0.46658 0.89791 0.74395 1.00000
  F4 F 0.96658 0.10209 0.25605 1.00000
  F5 F 0.75235 0.77445 0.52509 1.00000
  F6 F 0.25235 0.22555 0.47491 1.00000
  F7 F 0.98470 0.95871 0.73837 1.00000
  F8 F 0.48470 0.04129 0.26163 1.00000
  F9 F 0.55525 0.38649 0.70807 1.00000
  F10 F 0.05525 0.61351 0.29193 1.00000
  F11 F 0.53456 0.54085 0.30178 1.00000
  F12 F 0.03456 0.45915 0.69822 1.00000
  F13 F 0.74392 0.87538 0.01835 1.00000
  F14 F 0.24392 0.12462 0.98165 1.00000
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