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MnPbF4

Alexandria ALEX

Alex-ID: agm005758787 · Space group: I4_1/a (#88)

Basic Information

Formula
MnPbF4
Alex-ID
agm005758787
Elements
3
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
191.32
ų
Cell a
5.6962
Å
Cell b
5.6962
Å
Cell c
7.1410
Å
α angle
113.51
°
β angle
113.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPbF4
Mn
2.00 · 16.7%
Pb
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-2.8100
eV/atom
Corrected total energy
-70.8400
eV
Raw total energy
-67.4783
eV

Electronic Structure

Indirect band gap
4.1834
eV
Direct band gap
4.1834
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9999
μB

Additional Information

Prototype ID

ABC4_1029_spg140

Decomposition

PbF2 MnF2

Computed at

2023-07-28 07:16:54.228769

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: agm005758787).

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 agm005758787
data_agm005758787
_cell_length_a     5.69617
_cell_length_b     5.69617
_cell_length_c     7.14097
_cell_angle_alpha  113.50550
_cell_angle_beta   113.50550
_cell_angle_gamma  90.00000
_cell_volume       191.32441
_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
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
  F1 F 0.96803 0.89945 0.31347 1.00000
  F2 F 0.16402 0.21803 0.81347 1.00000
  F3 F 0.64945 0.59544 0.81347 1.00000
  F4 F 0.34544 0.41402 0.31347 1.00000
  F5 F 0.40456 0.83598 0.18653 1.00000
  F6 F 0.10055 0.65456 0.68653 1.00000
  F7 F 0.58598 0.03197 0.68653 1.00000
  F8 F 0.78197 0.35055 0.18653 1.00000
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