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MoPbO4

Alexandria ALEX

Alex-ID: agm003733706 · Space group: P2_1/c (#14)

Basic Information

Formula
MoPbO4
Alex-ID
agm003733706
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
174.12
ų
Cell a
5.2316
Å
Cell b
5.6225
Å
Cell c
6.1253
Å
α angle
104.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoPbO4
Mo
2.00 · 16.7%
Pb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1617
eV/atom
Formation energy
-1.8294
eV/atom
Corrected total energy
-90.6976
eV
Raw total energy
-78.0172
eV

Electronic Structure

Indirect band gap
0.1997
eV
Direct band gap
0.1997
eV
DOS at Fermi level
0.3729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1375_spg14

Decomposition

MoPbO4

Computed at

2022-04-18 19:36:39.474153

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: agm003733706).

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 agm003733706
data_agm003733706
_cell_length_a     5.23160
_cell_length_b     5.62249
_cell_length_c     6.12527
_cell_angle_alpha  104.88934
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.12296
_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 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.28525 0.79870 0.08847 1.00000
  O2 O 0.21475 0.29870 0.08847 1.00000
  O3 O 0.61927 0.57542 0.29861 1.00000
  O4 O 0.11927 0.92458 0.70139 1.00000
  O5 O 0.88073 0.07542 0.29861 1.00000
  O6 O 0.38073 0.42458 0.70139 1.00000
  O7 O 0.78525 0.70130 0.91153 1.00000
  O8 O 0.71475 0.20130 0.91153 1.00000
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