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MoPb3Br2O5

Alexandria ALEX

Alex-ID: agm020029368 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
MoPb3Br2O5
Alex-ID
agm020029368
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
447.59
ų
Cell a
7.4457
Å
Cell b
7.4457
Å
Cell c
11.3428
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoPb3Br2O5
Mo
2.00 · 9.1%
Pb
6.00 · 27.3%
Br
4.00 · 18.2%
O
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.6215
eV/atom
Corrected total energy
-135.8594
eV
Raw total energy
-121.7745
eV

Electronic Structure

Indirect band gap
2.0734
eV
Direct band gap
2.2017
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5_17_spg63

Decomposition

Pb2Br2O MoPbO4

Computed at

2024-12-28 23:44:21

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: agm020029368).

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 agm020029368
data_agm020029368
_cell_length_a     7.44574
_cell_length_b     7.44574
_cell_length_c     11.34283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.62061
_cell_volume       447.58807
_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
  Mo1 Mo 0.76579 0.23421 0.25000 1.00000
  Mo2 Mo 0.23421 0.76579 0.75000 1.00000
  Pb1 Pb 0.89042 0.10958 0.75000 1.00000
  Pb2 Pb 0.65664 0.34336 0.53021 1.00000
  Pb3 Pb 0.34336 0.65664 0.46979 1.00000
  Pb4 Pb 0.65664 0.34336 0.96979 1.00000
  Pb5 Pb 0.34336 0.65664 0.03021 1.00000
  Pb6 Pb 0.10958 0.89042 0.25000 1.00000
  Br1 Br 0.51616 0.48384 0.25000 1.00000
  Br2 Br 0.48384 0.51616 0.75000 1.00000
  Br3 Br 0.00000 0.00000 0.50000 1.00000
  Br4 Br 0.00000 0.00000 0.00000 1.00000
  O1 O 0.10908 0.89092 0.75000 1.00000
  O2 O 0.03783 0.49827 0.63180 1.00000
  O3 O 0.49827 0.03783 0.36820 1.00000
  O4 O 0.50173 0.96217 0.63180 1.00000
  O5 O 0.96217 0.50173 0.36820 1.00000
  O6 O 0.89092 0.10908 0.25000 1.00000
  O7 O 0.03783 0.49827 0.86820 1.00000
  O8 O 0.50173 0.96217 0.86820 1.00000
  O9 O 0.96217 0.50173 0.13180 1.00000
  O10 O 0.49827 0.03783 0.13180 1.00000
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