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Ba2Pb2F7

Alexandria ALEX

Alex-ID: agm003322697 · Space group: Cmmm (#65)

Basic Information

Formula
Ba2Pb2F7
Alex-ID
agm003322697
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
239.76
ų
Cell a
6.3323
Å
Cell b
5.9802
Å
Cell c
6.3323
Å
α angle
90.00
°
β angle
90.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pb2F7
Ba
2.00 · 18.2%
Pb
2.00 · 18.2%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2427
eV/atom
Formation energy
-3.1421
eV/atom
Corrected total energy
-55.7696
eV
Raw total energy
-55.7696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
2.5520
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

A2B2C7_353_spg65

Decomposition

PbF2 Pb BaF2

Computed at

2022-01-24 11:04:49.455603

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: agm003322697).

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 agm003322697
data_agm003322697
_cell_length_a     6.33234
_cell_length_b     5.98018
_cell_length_c     6.33234
_cell_angle_alpha  89.99998
_cell_angle_beta   90.94648
_cell_angle_gamma  90.00002
_cell_volume       239.76387
_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
  Ba1 Ba 0.74007 0.50000 0.74007 1.00000
  Ba2 Ba 0.25993 0.50000 0.25993 1.00000
  Pb1 Pb 0.73720 0.99998 0.26280 1.00000
  Pb2 Pb 0.26280 0.00002 0.73720 1.00000
  F1 F 0.00003 0.24706 0.50003 1.00000
  F2 F 0.50003 0.75294 0.00003 1.00000
  F3 F 0.99997 0.75294 0.49997 1.00000
  F4 F 0.49997 0.24706 0.99997 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
  F6 F 0.50001 0.75162 0.49999 1.00000
  F7 F 0.49999 0.24838 0.50001 1.00000
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