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MnPb2(BrO)2

Alexandria ALEX

Alex-ID: agm002297697 · Space group: C2/m (#12)

Basic Information

Formula
MnPb2(BrO)2
Alex-ID
agm002297697
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.22
ų
Cell a
3.9185
Å
Cell b
6.4543
Å
Cell c
7.5183
Å
α angle
101.02
°
β angle
105.09
°
γ angle
107.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPb2(BrO)2
Pb
2.00 · 28.6%
Mn
1.00 · 14.3%
O
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4104
eV/atom
Corrected total energy
-39.7214
eV
Raw total energy
-36.6360
eV

Electronic Structure

Indirect band gap
1.9195
eV
Direct band gap
2.0375
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

MnPb2(BrO)2

Computed at

2018-09-16 07:57:36

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: agm002297697).

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 agm002297697
data_agm002297697
_cell_length_a     3.91847
_cell_length_b     6.45427
_cell_length_c     7.51834
_cell_angle_alpha  101.01688
_cell_angle_beta   105.08612
_cell_angle_gamma  107.66856
_cell_volume       167.22303
_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 0.41765 0.61501 0.22060 1.00000
  Pb2 Pb 0.58235 0.38499 0.77940 1.00000
  Mn1 Mn 1.00000 1.00000 0.00000 1.00000
  O1 O 0.87622 0.69233 0.06018 1.00000
  O2 O 0.12378 0.30767 0.93982 1.00000
  Br1 Br 0.26772 0.82545 0.70973 1.00000
  Br2 Br 0.73228 0.17455 0.29027 1.00000
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