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MoPb2

Alexandria ALEX

Alex-ID: agm005474142 · Space group: Cm (#8)

Basic Information

Formula
MoPb2
Alex-ID
agm005474142
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
159.19
ų
Cell a
6.3336
Å
Cell b
6.3336
Å
Cell c
8.0674
Å
α angle
75.91
°
β angle
75.91
°
γ angle
30.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoPb2
Mo
2.00 · 33.3%
Pb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4497
eV/atom
Formation energy
0.4497
eV/atom
Corrected total energy
-33.7976
eV
Raw total energy
-33.7976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0984
eV
DOS at Fermi level
3.6187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2549_spg8

Decomposition

Pb Mo

Computed at

2023-03-21 15:22:02.879806

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: agm005474142).

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 agm005474142
data_agm005474142
_cell_length_a     6.33359
_cell_length_b     6.33359
_cell_length_c     8.06737
_cell_angle_alpha  75.90691
_cell_angle_beta   75.90691
_cell_angle_gamma  30.55538
_cell_volume       159.19054
_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 0.96444 0.96444 0.12141 1.00000
  Mo2 Mo 0.33501 0.33501 0.28709 1.00000
  Pb1 Pb 0.62230 0.62230 0.75818 1.00000
  Pb2 Pb 0.64110 0.64110 0.22981 1.00000
  Pb3 Pb 0.93234 0.93234 0.52575 1.00000
  Pb4 Pb 0.33814 0.33814 0.91109 1.00000
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