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MnMo2PbO8

Alexandria ALEX

Alex-ID: agm018443733 · Space group: C2/m (#12)

Basic Information

Formula
MnMo2PbO8
Alex-ID
agm018443733
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.63
ų
Cell a
5.5344
Å
Cell b
5.5344
Å
Cell c
7.4076
Å
α angle
90.45
°
β angle
89.55
°
γ angle
113.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnMo2PbO8
Mn
1.00 · 8.3%
Mo
2.00 · 16.7%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-2.0515
eV/atom
Corrected total energy
-98.8235
eV
Raw total energy
-84.4624
eV

Electronic Structure

Indirect band gap
2.9311
eV
Direct band gap
2.9311
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

MoPbO4 MnMoO4

Computed at

2025-02-06 07:02:21

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: agm018443733).

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 agm018443733
data_agm018443733
_cell_length_a     5.53441
_cell_length_b     5.53441
_cell_length_c     7.40759
_cell_angle_alpha  90.44885
_cell_angle_beta   89.55115
_cell_angle_gamma  113.77509
_cell_volume       207.62794
_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
  Mo1 Mo 0.35759 0.64241 0.26945 1.00000
  Mo2 Mo 0.64241 0.35759 0.73055 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.78214 0.71819 0.71699 1.00000
  O2 O 0.22549 0.77451 0.44366 1.00000
  O3 O 0.27031 0.72969 0.05677 1.00000
  O4 O 0.72969 0.27031 0.94323 1.00000
  O5 O 0.77451 0.22549 0.55634 1.00000
  O6 O 0.28181 0.21786 0.71699 1.00000
  O7 O 0.71819 0.78214 0.28301 1.00000
  O8 O 0.21786 0.28181 0.28301 1.00000
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