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Mn5PbBr12

Alexandria ALEX

Alex-ID: agm067011817 · Space group: C2/m (#12)

Basic Information

Formula
Mn5PbBr12
Alex-ID
agm067011817
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
572.38
ų
Cell a
6.8950
Å
Cell b
6.8950
Å
Cell c
13.9169
Å
α angle
89.52
°
β angle
89.52
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5PbBr12
Mn
5.00 · 27.8%
Pb
1.00 · 5.6%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.7964
eV/atom
Corrected total energy
-83.9650
eV
Raw total energy
-83.9650
eV

Electronic Structure

Indirect band gap
2.0032
eV
Direct band gap
2.0199
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0318
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

PbBr2 MnBr2

Computed at

2024-11-02 03:55:05.749891

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: agm067011817).

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 agm067011817
data_agm067011817
_cell_length_a     6.89504
_cell_length_b     6.89504
_cell_length_c     13.91691
_cell_angle_alpha  89.51846
_cell_angle_beta   89.51846
_cell_angle_gamma  120.09195
_cell_volume       572.37714
_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 0.50000 1.00000
  Mn2 Mn 0.16649 0.83351 0.50000 1.00000
  Mn3 Mn 0.83351 0.16649 0.50000 1.00000
  Mn4 Mn 0.66660 0.33340 0.00000 1.00000
  Mn5 Mn 0.33340 0.66660 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.16167 0.16167 0.60584 1.00000
  Br2 Br 0.83833 0.83833 0.39416 1.00000
  Br3 Br 0.36811 0.36811 0.11482 1.00000
  Br4 Br 0.63189 0.63189 0.88518 1.00000
  Br5 Br 0.99619 0.62455 0.11467 1.00000
  Br6 Br 0.37545 0.00381 0.88533 1.00000
  Br7 Br 0.62455 0.99619 0.11467 1.00000
  Br8 Br 0.00381 0.37545 0.88533 1.00000
  Br9 Br 0.16888 0.50308 0.39473 1.00000
  Br10 Br 0.50308 0.16888 0.39473 1.00000
  Br11 Br 0.49692 0.83112 0.60527 1.00000
  Br12 Br 0.83112 0.49692 0.60527 1.00000
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