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Mo3Pb2

Alexandria ALEX

Alex-ID: agm005506584 · Space group: Fdd2 (#43)

Basic Information

Formula
Mo3Pb2
Alex-ID
agm005506584
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
205.14
ų
Cell a
8.9324
Å
Cell b
8.0488
Å
Cell c
5.5761
Å
α angle
79.67
°
β angle
62.44
°
γ angle
37.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3Pb2
Mo
6.00 · 60.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.6371
eV/atom
Formation energy
0.6371
eV/atom
Corrected total energy
-73.4494
eV
Raw total energy
-73.4494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0696
eV
DOS at Fermi level
5.4006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Pb Mo

Computed at

2023-03-20 11:25:28.205077

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: agm005506584).

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 agm005506584
data_agm005506584
_cell_length_a     8.93235
_cell_length_b     8.04884
_cell_length_c     5.57606
_cell_angle_alpha  79.67419
_cell_angle_beta   62.43603
_cell_angle_gamma  37.88978
_cell_volume       205.13543
_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 0.27867 0.51310 0.77940 1.00000
  Mo2 Mo 0.42883 0.77940 0.51310 1.00000
  Mo3 Mo 0.73690 0.97133 0.82117 1.00000
  Mo4 Mo 0.47060 0.82117 0.97133 1.00000
  Mo5 Mo 0.03126 0.96874 0.96874 1.00000
  Mo6 Mo 0.28126 0.21874 0.21874 1.00000
  Pb1 Pb 0.37998 0.52007 0.21869 1.00000
  Pb2 Pb 0.88125 0.21869 0.52007 1.00000
  Pb3 Pb 0.72993 0.87002 0.36875 1.00000
  Pb4 Pb 0.03131 0.36875 0.87002 1.00000
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