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MnPbBr2O

Alexandria ALEX

Alex-ID: agm005014635 · Space group: Cmcm (#63)

Basic Information

Formula
MnPbBr2O
Alex-ID
agm005014635
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
249.09
ų
Cell a
3.7907
Å
Cell b
7.4212
Å
Cell c
9.1583
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPbBr2O
Mn
2.00 · 20.0%
Pb
2.00 · 20.0%
Br
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1737
eV/atom
Formation energy
-1.1551
eV/atom
Corrected total energy
-53.9146
eV
Raw total energy
-49.1483
eV

Electronic Structure

Indirect band gap
2.2299
eV
Direct band gap
2.4246
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9715
μB

Additional Information

Prototype ID

ABCD2_2002_spg63

Decomposition

MnO PbBr2

Computed at

2022-07-04 23:14:28.691663

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: agm005014635).

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 agm005014635
data_agm005014635
_cell_length_a     3.79069
_cell_length_b     7.42116
_cell_length_c     9.15828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.79715
_cell_volume       249.09077
_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 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.34266 0.68533 0.75000 1.00000
  Pb2 Pb 0.65734 0.31467 0.25000 1.00000
  Br1 Br 0.62541 0.25081 0.56929 1.00000
  Br2 Br 0.37459 0.74919 0.43071 1.00000
  Br3 Br 0.37459 0.74919 0.06929 1.00000
  Br4 Br 0.62541 0.25081 0.93071 1.00000
  O1 O 0.93996 0.87993 0.75000 1.00000
  O2 O 0.06004 0.12007 0.25000 1.00000
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