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NbPb2F8

Alexandria ALEX

Alex-ID: agm005997714 · Space group: P-3m1 (#164)

Basic Information

Formula
NbPb2F8
Alex-ID
agm005997714
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
214.61
ų
Cell a
4.7659
Å
Cell b
7.2229
Å
Cell c
7.2060
Å
α angle
120.10
°
β angle
90.04
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbPb2F8
Pb
2.00 · 18.2%
Nb
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-2.8865
eV/atom
Corrected total energy
-60.6023
eV
Raw total energy
-60.6023
eV

Electronic Structure

Indirect band gap
0.1180
eV
Direct band gap
0.1623
eV
DOS at Fermi level
3.7931
Total magnetisation
1.0022
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

NbPbF7 PbF2 Nb2F5

Computed at

2023-10-16 11:41:25.289553

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: agm005997714).

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 agm005997714
data_agm005997714
_cell_length_a     4.76586
_cell_length_b     7.22292
_cell_length_c     7.20601
_cell_angle_alpha  120.09619
_cell_angle_beta   90.04330
_cell_angle_gamma  90.00774
_cell_volume       214.61399
_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 0.25271 0.33352 0.66715 1.00000
  Pb2 Pb 0.74729 0.66648 0.33285 1.00000
  Nb1 Nb 0.00000 1.00000 1.00000 1.00000
  F1 F 0.23919 0.66657 0.33274 1.00000
  F2 F 0.76080 0.33343 0.66720 1.00000
  F3 F 0.77595 0.86340 0.13628 1.00000
  F4 F 0.22532 0.13670 0.27402 1.00000
  F5 F 0.22406 0.72709 0.86290 1.00000
  F6 F 0.22405 0.13659 0.86371 1.00000
  F7 F 0.77468 0.86331 0.72598 1.00000
  F8 F 0.77594 0.27291 0.13708 1.00000
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