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MgPb2F8

Alexandria ALEX

Alex-ID: agm005997835 · Space group: P-3m1 (#164)

Basic Information

Formula
MgPb2F8
Alex-ID
agm005997835
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
178.47
ų
Cell a
4.5596
Å
Cell b
6.7236
Å
Cell c
6.7231
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPb2F8
Pb
2.00 · 18.2%
Mg
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1921
eV/atom
Formation energy
-2.6660
eV/atom
Corrected total energy
-49.7018
eV
Raw total energy
-49.7018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
4.4826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

PbF3 MgF2

Computed at

2023-10-16 02:45:30.851789

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: agm005997835).

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 agm005997835
data_agm005997835
_cell_length_a     4.55959
_cell_length_b     6.72364
_cell_length_c     6.72313
_cell_angle_alpha  120.01476
_cell_angle_beta   89.99893
_cell_angle_gamma  90.00237
_cell_volume       178.47104
_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 0.23786 0.33334 0.66671 1.00000
  Pb2 Pb 0.76214 0.66666 0.33327 1.00000
  Mg1 Mg 0.00000 0.00000 0.99999 1.00000
  F1 F 0.26464 0.66668 0.33321 1.00000
  F2 F 0.73536 0.33332 0.66677 1.00000
  F3 F 0.76069 0.85294 0.14589 1.00000
  F4 F 0.23935 0.14596 0.29299 1.00000
  F5 F 0.23935 0.70704 0.85288 1.00000
  F6 F 0.23930 0.14706 0.85409 1.00000
  F7 F 0.76066 0.85404 0.70700 1.00000
  F8 F 0.76065 0.29296 0.14711 1.00000
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