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Pb4WF10

Alexandria ALEX

Alex-ID: agm005995942 · Space group: I4/m (#87)

Basic Information

Formula
Pb4WF10
Alex-ID
agm005995942
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
254.17
ų
Cell a
6.2189
Å
Cell b
7.1091
Å
Cell c
7.1091
Å
α angle
78.97
°
β angle
64.06
°
γ angle
64.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb4WF10
Pb
4.00 · 26.7%
W
1.00 · 6.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2678
eV/atom
Formation energy
-2.3667
eV/atom
Corrected total energy
-77.4922
eV
Raw total energy
-73.1412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
5.4844
Total magnetisation
1.3456
μB

Additional Information

Prototype ID

AB4C10_69_spg87

Decomposition

PbWF6 W PbF2

Computed at

2023-08-08 05:17:40.034158

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: agm005995942).

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 agm005995942
data_agm005995942
_cell_length_a     6.21894
_cell_length_b     7.10910
_cell_length_c     7.10910
_cell_angle_alpha  78.97060
_cell_angle_beta   64.06233
_cell_angle_gamma  64.06234
_cell_volume       254.17152
_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
  Pb1 Pb 0.39958 0.80436 0.39648 1.00000
  Pb2 Pb 0.79606 0.60352 0.80436 1.00000
  Pb3 Pb 0.20394 0.39648 0.19564 1.00000
  Pb4 Pb 0.60042 0.19564 0.60352 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.69871 0.27589 0.91508 1.00000
  F3 F 0.02540 0.08492 0.27589 1.00000
  F4 F 0.38622 0.91508 0.72411 1.00000
  F5 F 0.88967 0.72411 0.08492 1.00000
  F6 F 0.30129 0.72411 0.08492 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.11033 0.27589 0.91508 1.00000
  F9 F 0.61378 0.08492 0.27589 1.00000
  F10 F 0.97460 0.91508 0.72411 1.00000
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